3-N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine

Formula:C9H8N7O2Br Mutagenic:none Tumorigenic:none Reproductive Effective:low 3-N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is a drug-like molecule.

MolName	3-N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
MolecularFormula	C9H8N7O2Br
Smiles	Nn1c(N/N=C\c(cc2)cc([N+]([O-])=O)c2Br)nnc1
InChI	InChI=1S/C9H8BrN7O2/c10-7-2-1-6(3-8(7)17(18)19)4-12-14-9-15-13-5-16(9)11/h1-5H,11H2,(H,14,15)
InChIK	MYUUAKSXTGFAQR-UHFFFAOYSA-N
TotalMolweight	326.114
Molweight	326.114
MonoisotopicMass	324.992284
CLogP	2.9029
CLogS	-6.048
H Acceptors	9
H Donors	2
TotalSurfaceArea	206.78
Relative PSA	0.47137
PolarSurfaceArea	126.94
Druglikeness	-4.9892
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.57895
Fragments	1
Non HAtoms	19
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	2
Aromatic Nitrogens	3
BasicNitrogens	1
AcidicOxygens	1
StereoCon

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