2-(anilinomethyl)-4-ethyl-5-phenyl-1,2,4-triazole-3-thione

C17H18N4S — CID 694669

IUPAC2-(anilinomethyl)-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccccc2)nn(CNc2ccccc2)c1=S
InChIInChI=1S/C17H18N4S/c1-2-20-16(14-9-5-3-6-10-14)19-21(17(20)22)13-18-15-11-7-4-8-12-15/h3-12,18H,2,13H2,1H3
InChIKeyPUTKZEUQMUHPQL-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.17
Rot. Bonds5

About 2-(anilinomethyl)-4-ethyl-5-phenyl-1,2,4-triazole-3-thione

2-(anilinomethyl)-4-ethyl-5-phenyl-1,2,4-triazole-3-thione (PubChem CID 694669) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 2-(anilinomethyl)-4-ethyl-5-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-(anilinomethyl)-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
PubChem CID694669
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name2-(anilinomethyl)-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccccc2)nn(CNc2ccccc2)c1=S
InChIInChI=1S/C17H18N4S/c1-2-20-16(14-9-5-3-6-10-14)19-21(17(20)22)13-18-15-11-7-4-8-12-15/h3-12,18H,2,13H2,1H3
InChIKeyPUTKZEUQMUHPQL-UHFFFAOYSA-N
XLogP4.17
TPSA34.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.17
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

N-cyclopropyl-2-[4-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9282100
2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 11463520
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 29426003
2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 11925226
4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 7661916
3-(anilinomethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione
CID 12929477
4-ethyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 86853992
2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9193381
azepan-1-yl-[1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone
CID 9320138
4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 78785988
N-butyl-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 78905455
3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione
CID 135406139

Frequently Asked Questions

What is the IUPAC name of 2-(anilinomethyl)-4-ethyl-5-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-(anilinomethyl)-4-ethyl-5-phenyl-1,2,4-triazole-3-thione (CID 694669) is 2-(anilinomethyl)-4-ethyl-5-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-(anilinomethyl)-4-ethyl-5-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-(anilinomethyl)-4-ethyl-5-phenyl-1,2,4-triazole-3-thione is CCn1c(-c2ccccc2)nn(CNc2ccccc2)c1=S.
What is the InChIKey of 2-(anilinomethyl)-4-ethyl-5-phenyl-1,2,4-triazole-3-thione?
The InChIKey is PUTKZEUQMUHPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c1-2-20-16(14-9-5-3-6-10-14)19-21(17(20)22)13-18-15-11-7-4-8-12-15/h3-12,18H,2,13H2,1H3.
What are the key properties of 2-(anilinomethyl)-4-ethyl-5-phenyl-1,2,4-triazole-3-thione?
2-(anilinomethyl)-4-ethyl-5-phenyl-1,2,4-triazole-3-thione has a molecular weight of 310.43 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anilinomethyl)-4-ethyl-5-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 694669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).