(E)-2-(1,3-benzoxazol-2-yl)-3-(1,2,4-triazol-4-ylamino)prop-2-enenitrile

Formula:C12H8N6O Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-(1,3-benzoxazol-2-yl)-3-(1,2,4-triazol-4-ylamino)prop-2-enenitrile is a drug-like molecule.

MolName	(E)-2-(1,3-benzoxazol-2-yl)-3-(1,2,4-triazol-4-ylamino)prop-2-enenitrile
MolecularFormula	C12H8N6O
Smiles	N#C/C(/c1nc(cccc2)c2o1)=C\Nn1cnnc1
InChI	InChI=1S/C12H8N6O/c13-5-9(6-16-18-7-14-15-8-18)12-17-10-3-1-2-4-11(10)19-12/h1-4,6-8,16H
InChIK	HOOACJUCNGRYAL-UHFFFAOYSA-N
TotalMolweight	252.237
Molweight	252.237
MonoisotopicMass	252.075959
CLogP	0.2691
CLogS	-4.731
H Acceptors	7
H Donors	1
TotalSurfaceArea	200.67
Relative PSA	0.39323
PolarSurfaceArea	92.56
Druglikeness	-1.8595
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions
Shape Index	0.57895
Fragments	1
Non HAtoms	19
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	3
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	14
Symmetricatoms	2
Aromatic Nitrogens	4
StereoCon

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1 - (E)-2-(1,3-benzoxazol-2-yl)-3-(1,2,4-triazol-4-ylamino)prop-2-enenitrile | 2 - (E)-2-(1,3-benzoxazol-2-yl)-3-(1,2,4-triazol-4-ylamino)prop-2-enenitrile

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