4-[3-methyl-5-[(4-nitrophenyl)methylamino]-1,2,4-triazol-1-yl]benzonitrile

C17H14N6O2 — CID 75478777

IUPAC4-[3-methyl-5-[(4-nitrophenyl)methylamino]-1,2,4-triazol-1-yl]benzonitrile
SMILESCc1nc(NCc2ccc([N+](=O)[O-])cc2)n(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C17H14N6O2/c1-12-20-17(19-11-14-4-8-16(9-5-14)23(24)25)22(21-12)15-6-2-13(10-18)3-7-15/h2-9H,11H2,1H3,(H,19,20,21)
InChIKeyGPJFIVGJVVNJOQ-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.97
Rot. Bonds5

About 4-[3-methyl-5-[(4-nitrophenyl)methylamino]-1,2,4-triazol-1-yl]benzonitrile

4-[3-methyl-5-[(4-nitrophenyl)methylamino]-1,2,4-triazol-1-yl]benzonitrile (PubChem CID 75478777) has the molecular formula C17H14N6O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 4-[3-methyl-5-[(4-nitrophenyl)methylamino]-1,2,4-triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-methyl-5-[(4-nitrophenyl)methylamino]-1,2,4-triazol-1-yl]benzonitrile
PubChem CID75478777
Molecular FormulaC17H14N6O2
Molecular Weight334.34 g/mol
Exact Mass334.12
IUPAC Name4-[3-methyl-5-[(4-nitrophenyl)methylamino]-1,2,4-triazol-1-yl]benzonitrile
SMILESCc1nc(NCc2ccc([N+](=O)[O-])cc2)n(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C17H14N6O2/c1-12-20-17(19-11-14-4-8-16(9-5-14)23(24)25)22(21-12)15-6-2-13(10-18)3-7-15/h2-9H,11H2,1H3,(H,19,20,21)
InChIKeyGPJFIVGJVVNJOQ-UHFFFAOYSA-N
XLogP2.97
TPSA109.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-[(4-nitrophenyl)methylamino]pyridine-4-carbonitrile
CID 114769705
2-[(4-cyanophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60964527
N-[2-(4-cyanophenyl)-5-methyl-1,2,4-triazol-3-yl]naphthalene-1-sulfonamide
CID 119042854
3-methyl-N-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-amine
CID 75498185
4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile
CID 115575504
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158
5-methyl-1-(4-nitrophenyl)pyrazol-3-amine
CID 50999869
2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 107803143
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
4-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 47267638
4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one
CID 133283797
4-[(2,3-difluoro-6-nitroanilino)methyl]benzonitrile
CID 62531435

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-[(4-nitrophenyl)methylamino]-1,2,4-triazol-1-yl]benzonitrile?
The IUPAC name of 4-[3-methyl-5-[(4-nitrophenyl)methylamino]-1,2,4-triazol-1-yl]benzonitrile (CID 75478777) is 4-[3-methyl-5-[(4-nitrophenyl)methylamino]-1,2,4-triazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-methyl-5-[(4-nitrophenyl)methylamino]-1,2,4-triazol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-methyl-5-[(4-nitrophenyl)methylamino]-1,2,4-triazol-1-yl]benzonitrile is Cc1nc(NCc2ccc([N+](=O)[O-])cc2)n(-c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[3-methyl-5-[(4-nitrophenyl)methylamino]-1,2,4-triazol-1-yl]benzonitrile?
The InChIKey is GPJFIVGJVVNJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2/c1-12-20-17(19-11-14-4-8-16(9-5-14)23(24)25)22(21-12)15-6-2-13(10-18)3-7-15/h2-9H,11H2,1H3,(H,19,20,21).
What are the key properties of 4-[3-methyl-5-[(4-nitrophenyl)methylamino]-1,2,4-triazol-1-yl]benzonitrile?
4-[3-methyl-5-[(4-nitrophenyl)methylamino]-1,2,4-triazol-1-yl]benzonitrile has a molecular weight of 334.34 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-[(4-nitrophenyl)methylamino]-1,2,4-triazol-1-yl]benzonitrile is sourced from PubChem (CID 75478777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).