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

C12H12ClN3OS — CID 701684

IUPAC3-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cc(Cl)ccc2OC)n[nH]c1=S
InChIInChI=1S/C12H12ClN3OS/c1-3-6-16-11(14-15-12(16)18)9-7-8(13)4-5-10(9)17-2/h3-5,7H,1,6H2,2H3,(H,15,18)
InChIKeyLXQKOJKJTSRPSW-UHFFFAOYSA-N
MW281.77 g/mol
LogP3.46
Rot. Bonds4

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

3-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 701684) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID701684
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name3-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cc(Cl)ccc2OC)n[nH]c1=S
InChIInChI=1S/C12H12ClN3OS/c1-3-6-16-11(14-15-12(16)18)9-7-8(13)4-5-10(9)17-2/h3-5,7H,1,6H2,2H3,(H,15,18)
InChIKeyLXQKOJKJTSRPSW-UHFFFAOYSA-N
XLogP3.46
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 701684) is 3-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2cc(Cl)ccc2OC)n[nH]c1=S.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LXQKOJKJTSRPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c1-3-6-16-11(14-15-12(16)18)9-7-8(13)4-5-10(9)17-2/h3-5,7H,1,6H2,2H3,(H,15,18).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 281.77 g/mol, XLogP of 3.46, 4 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-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 701684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).