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

C11H10ClN3S — CID 697679

IUPAC3-(3-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cccc(Cl)c2)n[nH]c1=S
InChIInChI=1S/C11H10ClN3S/c1-2-6-15-10(13-14-11(15)16)8-4-3-5-9(12)7-8/h2-5,7H,1,6H2,(H,14,16)
InChIKeyWPVJPFLNVCGFQS-UHFFFAOYSA-N
MW251.74 g/mol
LogP3.45
Rot. Bonds3

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

3-(3-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 697679) has the molecular formula C11H10ClN3S and a molecular weight of 251.74 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID697679
Molecular FormulaC11H10ClN3S
Molecular Weight251.74 g/mol
Exact Mass251.03
IUPAC Name3-(3-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cccc(Cl)c2)n[nH]c1=S
InChIInChI=1S/C11H10ClN3S/c1-2-6-15-10(13-14-11(15)16)8-4-3-5-9(12)7-8/h2-5,7H,1,6H2,(H,14,16)
InChIKeyWPVJPFLNVCGFQS-UHFFFAOYSA-N
XLogP3.45
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 697679) is 3-(3-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2cccc(Cl)c2)n[nH]c1=S.
What is the InChIKey of 3-(3-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is WPVJPFLNVCGFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3S/c1-2-6-15-10(13-14-11(15)16)8-4-3-5-9(12)7-8/h2-5,7H,1,6H2,(H,14,16).
What are the key properties of 3-(3-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(3-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 251.74 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 697679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).