3-methyl-4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C22H19N5S — CID 9257193

IUPAC3-methyl-4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C\c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H19N5S/c1-17-24-25-22(28)27(17)23-16-18-12-14-21(15-13-18)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-16H,1H3,(H,25,28)/b23-16-
InChIKeyIKOSSUWZMSGARH-KQWNVCNZSA-N
MW385.50 g/mol
LogP5.60
Rot. Bonds5

About 3-methyl-4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-methyl-4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9257193) has the molecular formula C22H19N5S and a molecular weight of 385.50 g/mol. Its IUPAC name is 3-methyl-4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9257193
Molecular FormulaC22H19N5S
Molecular Weight385.50 g/mol
Exact Mass385.14
IUPAC Name3-methyl-4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C\c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H19N5S/c1-17-24-25-22(28)27(17)23-16-18-12-14-21(15-13-18)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-16H,1H3,(H,25,28)/b23-16-
InChIKeyIKOSSUWZMSGARH-KQWNVCNZSA-N
XLogP5.60
TPSA49.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.50
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(4-tert-butylphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 78526091
4-[(Z)-(3-bromophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7672159
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7672178
3-methyl-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9257185
3-methyl-4-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 7672206
4-[(E)-benzylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6867331
3-(2-bromophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6882678
2-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
CID 7672202
6-methyl-4-[(Z)-(4-phenylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6153699
4-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 9183273
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 135494794
3-(4-methylphenyl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859281

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9257193) is 3-methyl-4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1/N=C\c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-methyl-4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is IKOSSUWZMSGARH-KQWNVCNZSA-N. The full InChI is InChI=1S/C22H19N5S/c1-17-24-25-22(28)27(17)23-16-18-12-14-21(15-13-18)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-16H,1H3,(H,25,28)/b23-16-.
What are the key properties of 3-methyl-4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-methyl-4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 385.50 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9257193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).