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

C12H13N3S — CID 170921806

IUPAC3-(3-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione
SMILESC=CCN1C(=S)N=NC1c1cccc(C)c1
InChIInChI=1S/C12H13N3S/c1-3-7-15-11(13-14-12(15)16)10-6-4-5-9(2)8-10/h3-6,8,11H,1,7H2,2H3
InChIKeyPJNUJMKIKWUZAJ-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.23
Rot. Bonds3

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

3-(3-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione (PubChem CID 170921806) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-(3-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione
PubChem CID170921806
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name3-(3-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione
SMILESC=CCN1C(=S)N=NC1c1cccc(C)c1
InChIInChI=1S/C12H13N3S/c1-3-7-15-11(13-14-12(15)16)10-6-4-5-9(2)8-10/h3-6,8,11H,1,7H2,2H3
InChIKeyPJNUJMKIKWUZAJ-UHFFFAOYSA-N
XLogP3.23
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione (CID 170921806) is 3-(3-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione is C=CCN1C(=S)N=NC1c1cccc(C)c1.
What is the InChIKey of 3-(3-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione?
The InChIKey is PJNUJMKIKWUZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-3-7-15-11(13-14-12(15)16)10-6-4-5-9(2)8-10/h3-6,8,11H,1,7H2,2H3.
What are the key properties of 3-(3-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione?
3-(3-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione has a molecular weight of 231.32 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione is sourced from PubChem (CID 170921806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).