(E)-3-(3-nitrophenyl)-1-(3-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)prop-2-en-1-one

Formula:C14H10N4O3S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-(3-nitrophenyl)-1-(3-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)prop-2-en-1-one is a drug-like molecule.

MolName	(E)-3-(3-nitrophenyl)-1-(3-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)prop-2-en-1-one
MolecularFormula	C14H10N4O3S
Smiles	C#CCSc1nncn1C(/C=C/c1cc([N+]([O-])=O)ccc1)=O
InChI	InChI=1S/C14H10N4O3S/c1-2-8-22-14-16-15-10-17(14)13(19)7-6-11-4-3-5-12(9-11)18(20)21/h1,3-7,9-10H,8H2
InChIK	JPKRENFUAGYWNH-UHFFFAOYSA-N
TotalMolweight	314.324
Molweight	314.324
MonoisotopicMass	314.047361
CLogP	1.2801
CLogS	-3.822
H Acceptors	7
TotalSurfaceArea	242.72
Relative PSA	0.36981
PolarSurfaceArea	118.9
Druglikeness	-2.8352
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.63636
Fragments	1
Non HAtoms	22
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	6
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	3
Aromatic Nitrogens	3
AcidicOxygens	1
StereoCon

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