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

C18H18ClN3O2S — CID 2732215

IUPAC4-(3-chloro-4-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)n2-c2ccc(C)c(Cl)c2)cc1OC
InChIInChI=1S/C18H18ClN3O2S/c1-11-4-6-13(10-14(11)19)22-17(20-21-18(22)25)9-12-5-7-15(23-2)16(8-12)24-3/h4-8,10H,9H2,1-3H3,(H,21,25)
InChIKeyGDMOSTALIWRZTH-UHFFFAOYSA-N
MW375.88 g/mol
LogP4.50
Rot. Bonds5

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

4-(3-chloro-4-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2732215) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is 4-(3-chloro-4-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-chloro-4-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID2732215
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Name4-(3-chloro-4-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)n2-c2ccc(C)c(Cl)c2)cc1OC
InChIInChI=1S/C18H18ClN3O2S/c1-11-4-6-13(10-14(11)19)22-17(20-21-18(22)25)9-12-5-7-15(23-2)16(8-12)24-3/h4-8,10H,9H2,1-3H3,(H,21,25)
InChIKeyGDMOSTALIWRZTH-UHFFFAOYSA-N
XLogP4.50
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-chloro-4-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-chloro-4-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 2732215) is 4-(3-chloro-4-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-chloro-4-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-chloro-4-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is COc1ccc(Cc2n[nH]c(=S)n2-c2ccc(C)c(Cl)c2)cc1OC.
What is the InChIKey of 4-(3-chloro-4-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GDMOSTALIWRZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-11-4-6-13(10-14(11)19)22-17(20-21-18(22)25)9-12-5-7-15(23-2)16(8-12)24-3/h4-8,10H,9H2,1-3H3,(H,21,25).
What are the key properties of 4-(3-chloro-4-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-(3-chloro-4-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 375.88 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2732215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).