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

C12H13N3S — CID 704091

IUPAC3-(2-methylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2ccccc2C)n[nH]c1=S
InChIInChI=1S/C12H13N3S/c1-3-8-15-11(13-14-12(15)16)10-7-5-4-6-9(10)2/h3-7H,1,8H2,2H3,(H,14,16)
InChIKeyBOKMEJQLNQDLIT-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.10
Rot. Bonds3

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

3-(2-methylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 704091) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-(2-methylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-methylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID704091
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name3-(2-methylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2ccccc2C)n[nH]c1=S
InChIInChI=1S/C12H13N3S/c1-3-8-15-11(13-14-12(15)16)10-7-5-4-6-9(10)2/h3-7H,1,8H2,2H3,(H,14,16)
InChIKeyBOKMEJQLNQDLIT-UHFFFAOYSA-N
XLogP3.10
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.10
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-(2-methylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-methylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 704091) is 3-(2-methylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-methylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-methylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2ccccc2C)n[nH]c1=S.
What is the InChIKey of 3-(2-methylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BOKMEJQLNQDLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-3-8-15-11(13-14-12(15)16)10-7-5-4-6-9(10)2/h3-7H,1,8H2,2H3,(H,14,16).
What are the key properties of 3-(2-methylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(2-methylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 231.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 704091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).