4-benzyl-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione

C15H15N3S2 — CID 843934

IUPAC4-benzyl-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1scc(-c2n[nH]c(=S)n2Cc2ccccc2)c1C
InChIInChI=1S/C15H15N3S2/c1-10-11(2)20-9-13(10)14-16-17-15(19)18(14)8-12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3,(H,17,19)
InChIKeyJNTXWKHYXKFUPD-UHFFFAOYSA-N
MW301.44 g/mol
LogP4.33
Rot. Bonds3

About 4-benzyl-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione

4-benzyl-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 843934) has the molecular formula C15H15N3S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 4-benzyl-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID843934
Molecular FormulaC15H15N3S2
Molecular Weight301.44 g/mol
Exact Mass301.07
IUPAC Name4-benzyl-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1scc(-c2n[nH]c(=S)n2Cc2ccccc2)c1C
InChIInChI=1S/C15H15N3S2/c1-10-11(2)20-9-13(10)14-16-17-15(19)18(14)8-12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3,(H,17,19)
InChIKeyJNTXWKHYXKFUPD-UHFFFAOYSA-N
XLogP4.33
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 ≤ 54.33
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

5-(3-Methylphenyl)-4-((2-thienylmethylene)amino)-4H-1,2,4-triazole-3-thiol
CID 6879907
4-benzyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
CID 2383141
4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146572059
4-ethyl-5-(5-propylthien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 4047335
4-Cyclohexyl-5-(2-thienyl)-1,2,4-triazole-3-thiol
CID 2816425
5-(3-ME-Phenyl)-4-(((5-ME-2-thienyl)methylene)amino)-4H-1,2,4-triazole-3-thiol
CID 6880400
4-amino-3-(5-phenylthiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 25198769
4-(2-methylprop-2-enyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 767260
4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 2366372
4-allyl-5-(2-amino-5-phenyl-3-thienyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2816670
5-(2-amino-5-phenyl-3-thienyl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2816672
1-benzyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
CID 5349826

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione (CID 843934) is 4-benzyl-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione is Cc1scc(-c2n[nH]c(=S)n2Cc2ccccc2)c1C.
What is the InChIKey of 4-benzyl-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JNTXWKHYXKFUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S2/c1-10-11(2)20-9-13(10)14-16-17-15(19)18(14)8-12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3,(H,17,19).
What are the key properties of 4-benzyl-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 301.44 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 843934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).