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

C16H16ClN3O2S2 — CID 17285000

IUPAC3-(5-chlorothiophen-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(CCn2c(-c3ccc(Cl)s3)n[nH]c2=S)cc1OC
InChIInChI=1S/C16H16ClN3O2S2/c1-21-11-4-3-10(9-12(11)22-2)7-8-20-15(18-19-16(20)23)13-5-6-14(17)24-13/h3-6,9H,7-8H2,1-2H3,(H,19,23)
InChIKeyKUNKXBRGBQDVNE-UHFFFAOYSA-N
MW381.91 g/mol
LogP4.58
Rot. Bonds6

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

3-(5-chlorothiophen-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 17285000) has the molecular formula C16H16ClN3O2S2 and a molecular weight of 381.91 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID17285000
Molecular FormulaC16H16ClN3O2S2
Molecular Weight381.91 g/mol
Exact Mass381.04
IUPAC Name3-(5-chlorothiophen-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(CCn2c(-c3ccc(Cl)s3)n[nH]c2=S)cc1OC
InChIInChI=1S/C16H16ClN3O2S2/c1-21-11-4-3-10(9-12(11)22-2)7-8-20-15(18-19-16(20)23)13-5-6-14(17)24-13/h3-6,9H,7-8H2,1-2H3,(H,19,23)
InChIKeyKUNKXBRGBQDVNE-UHFFFAOYSA-N
XLogP4.58
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-chlorothiophen-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (CID 17285000) is 3-(5-chlorothiophen-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is COc1ccc(CCn2c(-c3ccc(Cl)s3)n[nH]c2=S)cc1OC.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is KUNKXBRGBQDVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S2/c1-21-11-4-3-10(9-12(11)22-2)7-8-20-15(18-19-16(20)23)13-5-6-14(17)24-13/h3-6,9H,7-8H2,1-2H3,(H,19,23).
What are the key properties of 3-(5-chlorothiophen-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
3-(5-chlorothiophen-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 381.91 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17285000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).