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

C16H14ClN3OS — CID 2815827

IUPAC4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(Cc2n[nH]c(=S)n2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H14ClN3OS/c1-21-14-4-2-3-11(9-14)10-15-18-19-16(22)20(15)13-7-5-12(17)6-8-13/h2-9H,10H2,1H3,(H,19,22)
InChIKeyZYUUGRITPKVYDQ-UHFFFAOYSA-N
MW331.83 g/mol
LogP4.18
Rot. Bonds4

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

4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2815827) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID2815827
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(Cc2n[nH]c(=S)n2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H14ClN3OS/c1-21-14-4-2-3-11(9-14)10-15-18-19-16(22)20(15)13-7-5-12(17)6-8-13/h2-9H,10H2,1H3,(H,19,22)
InChIKeyZYUUGRITPKVYDQ-UHFFFAOYSA-N
XLogP4.18
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 2815827) is 4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is COc1cccc(Cc2n[nH]c(=S)n2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZYUUGRITPKVYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c1-21-14-4-2-3-11(9-14)10-15-18-19-16(22)20(15)13-7-5-12(17)6-8-13/h2-9H,10H2,1H3,(H,19,22).
What are the key properties of 4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 331.83 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2815827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).