3-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C16H15ClN4S — CID 846580

IUPAC3-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(NCc2n[nH]c(=S)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C16H15ClN4S/c1-11-7-8-12(9-14(11)17)18-10-15-19-20-16(22)21(15)13-5-3-2-4-6-13/h2-9,18H,10H2,1H3,(H,20,22)
InChIKeyZMWPHFCACAUBNV-UHFFFAOYSA-N
MW330.84 g/mol
LogP4.50
Rot. Bonds4

About 3-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 846580) has the molecular formula C16H15ClN4S and a molecular weight of 330.84 g/mol. Its IUPAC name is 3-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID846580
Molecular FormulaC16H15ClN4S
Molecular Weight330.84 g/mol
Exact Mass330.07
IUPAC Name3-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(NCc2n[nH]c(=S)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C16H15ClN4S/c1-11-7-8-12(9-14(11)17)18-10-15-19-20-16(22)21(15)13-5-3-2-4-6-13/h2-9,18H,10H2,1H3,(H,20,22)
InChIKeyZMWPHFCACAUBNV-UHFFFAOYSA-N
XLogP4.50
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(2-chlorophenyl)-4-phenyl-
CID 726096
5-{[(4-methylphenyl)amino]methyl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 755890
5-(2,4-Dichloro-phenyl)-4-p-tolyl-4H-[1,2,4]triazole-3-thiol
CID 764330
4-Phenyl-5-(3-toluidinomethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 865919
3-[(2,4-dimethylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 788481
5-(4-Chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazole-3-thiol
CID 764328
4-(3-Chlorophenyl)-5-{[(4-methylphenyl)amino]methyl}-1,2,4-triazole-3-thiol
CID 865289
3-[(3-chloro-4-methylanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 858754
4-(4-chlorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 951890
3-[(3-chloroanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 863740
4-benzyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione
CID 864348
5-{[(4-Chlorophenyl)amino]methyl}-4-benzyl-1,2,4-triazole-3-thiol
CID 864714

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 846580) is 3-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is Cc1ccc(NCc2n[nH]c(=S)n2-c2ccccc2)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZMWPHFCACAUBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4S/c1-11-7-8-12(9-14(11)17)18-10-15-19-20-16(22)21(15)13-5-3-2-4-6-13/h2-9,18H,10H2,1H3,(H,20,22).
What are the key properties of 3-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 330.84 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 846580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).