3-(5-ethylthiophen-3-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

C15H15N3S2 — CID 843656

IUPAC3-(5-ethylthiophen-3-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2cccc(C)c2)cs1
InChIInChI=1S/C15H15N3S2/c1-3-13-8-11(9-20-13)14-16-17-15(19)18(14)12-6-4-5-10(2)7-12/h4-9H,3H2,1-2H3,(H,17,19)
InChIKeyCVJJJMKMVUDJTK-UHFFFAOYSA-N
MW301.44 g/mol
LogP4.53
Rot. Bonds3

About 3-(5-ethylthiophen-3-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

3-(5-ethylthiophen-3-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 843656) has the molecular formula C15H15N3S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 3-(5-ethylthiophen-3-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-ethylthiophen-3-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID843656
Molecular FormulaC15H15N3S2
Molecular Weight301.44 g/mol
Exact Mass301.07
IUPAC Name3-(5-ethylthiophen-3-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2cccc(C)c2)cs1
InChIInChI=1S/C15H15N3S2/c1-3-13-8-11(9-20-13)14-16-17-15(19)18(14)12-6-4-5-10(2)7-12/h4-9H,3H2,1-2H3,(H,17,19)
InChIKeyCVJJJMKMVUDJTK-UHFFFAOYSA-N
XLogP4.53
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Phenyl-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 676235
4-[2-chloro-5-(trifluoromethyl)phenyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 1828691
4-phenyl-3-[2-(phenylmethylthio)ethyl]-1H-1,2,4-triazole-5-thione
CID 2243106
4-(2-methylphenyl)-3-(5-methyl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 843520
5-(5-ethyl-3-thienyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl hydrosulfide
CID 843558
4-(3-methylphenyl)-5-(5-methyl-3-thienyl)-4H-1,2,4-triazol-3-yl hydrosulfide
CID 843633
4-(2,5-dimethylphenyl)-5-(5-methyl-3-thienyl)-4H-1,2,4-triazol-3-yl hydrosulfide
CID 843687
4-(3-methylphenyl)-3-(5-propan-2-yl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 843897
5-(4,5-dimethyl-3-thienyl)-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 843915
4-Naphthalen-1-yl-5-thiophen-2-ylmethyl-2,4-dihydro-[1,2,4]triazole-3-thione
CID 949744
4-(4-butylphenyl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
CID 1616727
5-methyl-8-(thiophen-2-yl)-[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
CID 49865545

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethylthiophen-3-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-ethylthiophen-3-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 843656) is 3-(5-ethylthiophen-3-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-ethylthiophen-3-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-ethylthiophen-3-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is CCc1cc(-c2n[nH]c(=S)n2-c2cccc(C)c2)cs1.
What is the InChIKey of 3-(5-ethylthiophen-3-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CVJJJMKMVUDJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S2/c1-3-13-8-11(9-20-13)14-16-17-15(19)18(14)12-6-4-5-10(2)7-12/h4-9H,3H2,1-2H3,(H,17,19).
What are the key properties of 3-(5-ethylthiophen-3-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-(5-ethylthiophen-3-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 301.44 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethylthiophen-3-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 843656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).