3-(4-chlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione

C18H18ClN3O2S — CID 2205301

IUPAC3-(4-chlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(CCn2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1OC
InChIInChI=1S/C18H18ClN3O2S/c1-23-15-8-3-12(11-16(15)24-2)9-10-22-17(20-21-18(22)25)13-4-6-14(19)7-5-13/h3-8,11H,9-10H2,1-2H3,(H,21,25)
InChIKeyHKEJDUFKIPARFO-UHFFFAOYSA-N
MW375.88 g/mol
LogP4.52
Rot. Bonds6

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

3-(4-chlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2205301) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID2205301
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Name3-(4-chlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(CCn2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1OC
InChIInChI=1S/C18H18ClN3O2S/c1-23-15-8-3-12(11-16(15)24-2)9-10-22-17(20-21-18(22)25)13-4-6-14(19)7-5-13/h3-8,11H,9-10H2,1-2H3,(H,21,25)
InChIKeyHKEJDUFKIPARFO-UHFFFAOYSA-N
XLogP4.52
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 54.52
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 3-(4-chlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (CID 2205301) is 3-(4-chlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is COc1ccc(CCn2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1OC.
What is the InChIKey of 3-(4-chlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is HKEJDUFKIPARFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-23-15-8-3-12(11-16(15)24-2)9-10-22-17(20-21-18(22)25)13-4-6-14(19)7-5-13/h3-8,11H,9-10H2,1-2H3,(H,21,25).
What are the key properties of 3-(4-chlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
3-(4-chlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 375.88 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2205301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).