(Z)-1-(3-nitrophenyl)-N-(3-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)methanimine

Formula:C12H9N5O2S Mutagenic:none Tumorigenic:none Reproductive Effective:none (Z)-1-(3-nitrophenyl)-N-(3-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)methanimine is a drug-like molecule.

MolName	(Z)-1-(3-nitrophenyl)-N-(3-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)methanimine
MolecularFormula	C12H9N5O2S
Smiles	C#CCSc1nncn1/N=C\c1cc([N+]([O-])=O)ccc1
InChI	InChI=1S/C12H9N5O2S/c1-2-6-20-12-15-13-9-16(12)14-8-10-4-3-5-11(7-10)17(18)19/h1,3-5,7-9H,6H2
InChIK	SCWFQFFGWGASSS-UHFFFAOYSA-N
TotalMolweight	287.302
Molweight	287.302
MonoisotopicMass	287.047695
CLogP	1.1439
CLogS	-5.943
H Acceptors	7
TotalSurfaceArea	223.23
Relative PSA	0.39524
PolarSurfaceArea	114.19
Druglikeness	-1.3292
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.65
Fragments	1
Non HAtoms	20
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	3
Aromatic Nitrogens	3
AcidicOxygens	1
StereoCon

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