3-(5-chloro-2-methoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione

C11H12ClN3OS — CID 701674

IUPAC3-(5-chloro-2-methoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc(Cl)ccc2OC)n[nH]c1=S
InChIInChI=1S/C11H12ClN3OS/c1-3-15-10(13-14-11(15)17)8-6-7(12)4-5-9(8)16-2/h4-6H,3H2,1-2H3,(H,14,17)
InChIKeyJQCJLZNTDPXCNE-UHFFFAOYSA-N
MW269.76 g/mol
LogP3.29
Rot. Bonds3

About 3-(5-chloro-2-methoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione

3-(5-chloro-2-methoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 701674) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID701674
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name3-(5-chloro-2-methoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc(Cl)ccc2OC)n[nH]c1=S
InChIInChI=1S/C11H12ClN3OS/c1-3-15-10(13-14-11(15)17)8-6-7(12)4-5-9(8)16-2/h4-6H,3H2,1-2H3,(H,14,17)
InChIKeyJQCJLZNTDPXCNE-UHFFFAOYSA-N
XLogP3.29
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 53.29
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 3-(5-chloro-2-methoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 701674) is 3-(5-chloro-2-methoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(-c2cc(Cl)ccc2OC)n[nH]c1=S.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JQCJLZNTDPXCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c1-3-15-10(13-14-11(15)17)8-6-7(12)4-5-9(8)16-2/h4-6H,3H2,1-2H3,(H,14,17).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(5-chloro-2-methoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 269.76 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 701674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).