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

C15H12ClN3S — CID 5129956

IUPAC3-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C15H12ClN3S/c16-13-9-5-4-6-11(13)10-14-17-18-15(20)19(14)12-7-2-1-3-8-12/h1-9H,10H2,(H,18,20)
InChIKeyFGBWZHZMDZYANY-UHFFFAOYSA-N
MW301.80 g/mol
LogP4.17
Rot. Bonds3

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

3-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 5129956) has the molecular formula C15H12ClN3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID5129956
Molecular FormulaC15H12ClN3S
Molecular Weight301.80 g/mol
Exact Mass301.04
IUPAC Name3-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C15H12ClN3S/c16-13-9-5-4-6-11(13)10-14-17-18-15(20)19(14)12-7-2-1-3-8-12/h1-9H,10H2,(H,18,20)
InChIKeyFGBWZHZMDZYANY-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-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11439084
3-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 17372011
3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11335642
3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389548
3-[(2,6-dichlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 1483478
3-(1H-indol-3-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3287082
3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11163224
4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 87897432
3-[(2,3-dichlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3705802
3-[(2-chlorophenyl)methyl]-4-[4-[hydroxy(phenyl)methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 71769624
3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 890169
4-(4-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 2049992

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 5129956) is 3-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(Cc2ccccc2Cl)n1-c1ccccc1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FGBWZHZMDZYANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3S/c16-13-9-5-4-6-11(13)10-14-17-18-15(20)19(14)12-7-2-1-3-8-12/h1-9H,10H2,(H,18,20).
What are the key properties of 3-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(2-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-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5129956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).