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

C15H12ClN3S — CID 11335642

IUPAC3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C15H12ClN3S/c16-12-8-6-11(7-9-12)10-14-17-18-15(20)19(14)13-4-2-1-3-5-13/h1-9H,10H2,(H,18,20)
InChIKeyWVVBLYUXAYHNRM-UHFFFAOYSA-N
MW301.80 g/mol
LogP4.17
Rot. Bonds3

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

3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 11335642) has the molecular formula C15H12ClN3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID11335642
Molecular FormulaC15H12ClN3S
Molecular Weight301.80 g/mol
Exact Mass301.04
IUPAC Name3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C15H12ClN3S/c16-12-8-6-11(7-9-12)10-14-17-18-15(20)19(14)13-4-2-1-3-5-13/h1-9H,10H2,(H,18,20)
InChIKeyWVVBLYUXAYHNRM-UHFFFAOYSA-N
XLogP4.17
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 5129956
3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11847100
3-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 17372011
4-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 2732211
3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11439084
3-benzyl-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 72712305
4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 87897432
4-(4-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 2049992
3-benzyl-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 155387842
3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 890169
3-[(4-chloro-2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 4052098
3-[(4-bromophenyl)methylsulfinylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 1483508

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 11335642) is 3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(Cc2ccc(Cl)cc2)n1-c1ccccc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is WVVBLYUXAYHNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3S/c16-12-8-6-11(7-9-12)10-14-17-18-15(20)19(14)13-4-2-1-3-5-13/h1-9H,10H2,(H,18,20).
What are the key properties of 3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 301.80 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11335642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).