5-anilino-2-methyl-4-phenyl-1,2,4-triazole-3-thione

C15H14N4S — CID 14472445

IUPAC5-anilino-2-methyl-4-phenyl-1,2,4-triazole-3-thione
SMILESCn1nc(Nc2ccccc2)n(-c2ccccc2)c1=S
InChIInChI=1S/C15H14N4S/c1-18-15(20)19(13-10-6-3-7-11-13)14(17-18)16-12-8-4-2-5-9-12/h2-11H,1H3,(H,16,17)
InChIKeyIIOWBUGNGHJQAI-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.68
Rot. Bonds3

About 5-anilino-2-methyl-4-phenyl-1,2,4-triazole-3-thione

5-anilino-2-methyl-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 14472445) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is 5-anilino-2-methyl-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-anilino-2-methyl-4-phenyl-1,2,4-triazole-3-thione
PubChem CID14472445
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Name5-anilino-2-methyl-4-phenyl-1,2,4-triazole-3-thione
SMILESCn1nc(Nc2ccccc2)n(-c2ccccc2)c1=S
InChIInChI=1S/C15H14N4S/c1-18-15(20)19(13-10-6-3-7-11-13)14(17-18)16-12-8-4-2-5-9-12/h2-11H,1H3,(H,16,17)
InChIKeyIIOWBUGNGHJQAI-UHFFFAOYSA-N
XLogP3.68
TPSA34.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxyphenyl)-2-methyl-4-phenyl-1,2,4-triazole-3-thione
CID 10709139
(1R,2R,5S)-2-(3-anilino-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 11865324
N-(4-methylphenyl)-1-phenyl-[1,2,4]triazolo[1,5-b]indazol-2-amine
CID 14639450
1,3,5-trimethyl-N-phenylpyrazol-4-amine
CID 82537419
6-anilino-1-phenyl-4-pyridin-3-yl-1,3,5-triazine-2-thione
CID 102194730
sodium 2-anilino-6-oxo-1-phenylpyrimidin-4-olate
CID 161309550
4-methyl-1-(3-methylphenyl)-N-phenylimidazol-2-amine
CID 106560180
6-chloro-N,1-diphenylbenzimidazol-2-amine
CID 46854683
2-methyl-N-phenylpyrazol-3-amine
CID 57184010
1-methyl-N,3-diphenylpyrazol-5-amine
CID 10610632
5-chloro-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 14292613
5-amino-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 79006248

Frequently Asked Questions

What is the IUPAC name of 5-anilino-2-methyl-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-anilino-2-methyl-4-phenyl-1,2,4-triazole-3-thione (CID 14472445) is 5-anilino-2-methyl-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-anilino-2-methyl-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-anilino-2-methyl-4-phenyl-1,2,4-triazole-3-thione is Cn1nc(Nc2ccccc2)n(-c2ccccc2)c1=S.
What is the InChIKey of 5-anilino-2-methyl-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is IIOWBUGNGHJQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S/c1-18-15(20)19(13-10-6-3-7-11-13)14(17-18)16-12-8-4-2-5-9-12/h2-11H,1H3,(H,16,17).
What are the key properties of 5-anilino-2-methyl-4-phenyl-1,2,4-triazole-3-thione?
5-anilino-2-methyl-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 282.37 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-2-methyl-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 14472445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).