N-[(E)-[(4,5-dimethyltriazol-2-yl)-phenylmethylidene]amino]aniline

C17H17N5 — CID 14381184

IUPACN-[(E)-[(4,5-dimethyltriazol-2-yl)-phenylmethylidene]amino]aniline
SMILESCc1nn(/C(=N/Nc2ccccc2)c2ccccc2)nc1C
InChIInChI=1S/C17H17N5/c1-13-14(2)21-22(20-13)17(15-9-5-3-6-10-15)19-18-16-11-7-4-8-12-16/h3-12,18H,1-2H3/b19-17+
InChIKeyKVHNFXJSCCWPSL-HTXNQAPBSA-N
MW291.36 g/mol
LogP3.22
Rot. Bonds3

About N-[(E)-[(4,5-dimethyltriazol-2-yl)-phenylmethylidene]amino]aniline

N-[(E)-[(4,5-dimethyltriazol-2-yl)-phenylmethylidene]amino]aniline (PubChem CID 14381184) has the molecular formula C17H17N5 and a molecular weight of 291.36 g/mol. Its IUPAC name is N-[(E)-[(4,5-dimethyltriazol-2-yl)-phenylmethylidene]amino]aniline.

Molecular Properties

Compound NameN-[(E)-[(4,5-dimethyltriazol-2-yl)-phenylmethylidene]amino]aniline
PubChem CID14381184
Molecular FormulaC17H17N5
Molecular Weight291.36 g/mol
Exact Mass291.15
IUPAC NameN-[(E)-[(4,5-dimethyltriazol-2-yl)-phenylmethylidene]amino]aniline
SMILESCc1nn(/C(=N/Nc2ccccc2)c2ccccc2)nc1C
InChIInChI=1S/C17H17N5/c1-13-14(2)21-22(20-13)17(15-9-5-3-6-10-15)19-18-16-11-7-4-8-12-16/h3-12,18H,1-2H3/b19-17+
InChIKeyKVHNFXJSCCWPSL-HTXNQAPBSA-N
XLogP3.22
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3,5-Triphenylformazan
CID 5463277
Diazene, phenyl[phenyl(phenylhydrazono)methyl]-
CID 68274
Triphenylformazan
CID 5464164
4,5-Bis(4-methylphenyl)-2-phenyltriazole
CID 12519717
N-alpha-Ethylbenzyl-1-aminobenzotriazole
CID 131493
4-[5-(4-carbamimidoylphenyl)-2H-triazol-4-yl]benzamidine
CID 71593949
4-[5-(4-Carbamimidoylphenyl)-2-phenyl-triazol-4-yl]benzamidine
CID 71593965
4-[2-(4-Carbamimidoylphenyl)-5-phenyl-triazol-4-yl]benzamidine
CID 71593967
3-(4,5-Dimethyltriazol-2yl)-2,5 diphenyltetrazolium bromide
CID 22403012
2-(4,5-Dimethyltriazol-2-yl)-3,5-diphenyltetrazol-3-ium
CID 22465243
2-(4,5-Dimethyltriazol-2-yl)-2,5-diphenyltetrazol-2-ium
CID 67359495
2-{(E)-[Phenyl(2-phenylhydrazinylidene)methyl]diazenyl}aniline
CID 68503264

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(4,5-dimethyltriazol-2-yl)-phenylmethylidene]amino]aniline?
The IUPAC name of N-[(E)-[(4,5-dimethyltriazol-2-yl)-phenylmethylidene]amino]aniline (CID 14381184) is N-[(E)-[(4,5-dimethyltriazol-2-yl)-phenylmethylidene]amino]aniline.
What is the SMILES notation for N-[(E)-[(4,5-dimethyltriazol-2-yl)-phenylmethylidene]amino]aniline?
The canonical SMILES for N-[(E)-[(4,5-dimethyltriazol-2-yl)-phenylmethylidene]amino]aniline is Cc1nn(/C(=N/Nc2ccccc2)c2ccccc2)nc1C.
What is the InChIKey of N-[(E)-[(4,5-dimethyltriazol-2-yl)-phenylmethylidene]amino]aniline?
The InChIKey is KVHNFXJSCCWPSL-HTXNQAPBSA-N. The full InChI is InChI=1S/C17H17N5/c1-13-14(2)21-22(20-13)17(15-9-5-3-6-10-15)19-18-16-11-7-4-8-12-16/h3-12,18H,1-2H3/b19-17+.
What are the key properties of N-[(E)-[(4,5-dimethyltriazol-2-yl)-phenylmethylidene]amino]aniline?
N-[(E)-[(4,5-dimethyltriazol-2-yl)-phenylmethylidene]amino]aniline has a molecular weight of 291.36 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(4,5-dimethyltriazol-2-yl)-phenylmethylidene]amino]aniline is sourced from PubChem (CID 14381184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).