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

C13H15N3S2 — CID 4178198

IUPAC3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(CSc2ccc(C)cc2)n[nH]c1=S
InChIInChI=1S/C13H15N3S2/c1-3-8-16-12(14-15-13(16)17)9-18-11-6-4-10(2)5-7-11/h3-7H,1,8-9H2,2H3,(H,15,17)
InChIKeyBJGFRVPLSOJZEK-UHFFFAOYSA-N
MW277.42 g/mol
LogP3.73
Rot. Bonds5

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

3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 4178198) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID4178198
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(CSc2ccc(C)cc2)n[nH]c1=S
InChIInChI=1S/C13H15N3S2/c1-3-8-16-12(14-15-13(16)17)9-18-11-6-4-10(2)5-7-11/h3-7H,1,8-9H2,2H3,(H,15,17)
InChIKeyBJGFRVPLSOJZEK-UHFFFAOYSA-N
XLogP3.73
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 53.73
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-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 4178198) is 3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(CSc2ccc(C)cc2)n[nH]c1=S.
What is the InChIKey of 3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BJGFRVPLSOJZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-3-8-16-12(14-15-13(16)17)9-18-11-6-4-10(2)5-7-11/h3-7H,1,8-9H2,2H3,(H,15,17).
What are the key properties of 3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 277.42 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4178198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).