4-(2,3-dimethylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C14H13N3S2 — CID 28830678

IUPAC4-(2,3-dimethylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(-c3cccs3)n[nH]c2=S)c1C
InChIInChI=1S/C14H13N3S2/c1-9-5-3-6-11(10(9)2)17-13(15-16-14(17)18)12-7-4-8-19-12/h3-8H,1-2H3,(H,16,18)
InChIKeyNBKPCJQGYKZWRC-UHFFFAOYSA-N
MW287.41 g/mol
LogP4.28
Rot. Bonds2

About 4-(2,3-dimethylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-(2,3-dimethylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 28830678) has the molecular formula C14H13N3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID28830678
Molecular FormulaC14H13N3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name4-(2,3-dimethylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(-c3cccs3)n[nH]c2=S)c1C
InChIInChI=1S/C14H13N3S2/c1-9-5-3-6-11(10(9)2)17-13(15-16-14(17)18)12-7-4-8-19-12/h3-8H,1-2H3,(H,16,18)
InChIKeyNBKPCJQGYKZWRC-UHFFFAOYSA-N
XLogP4.28
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,3-dimethylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 28830678) is 4-(2,3-dimethylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,3-dimethylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is Cc1cccc(-n2c(-c3cccs3)n[nH]c2=S)c1C.
What is the InChIKey of 4-(2,3-dimethylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is NBKPCJQGYKZWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S2/c1-9-5-3-6-11(10(9)2)17-13(15-16-14(17)18)12-7-4-8-19-12/h3-8H,1-2H3,(H,16,18).
What are the key properties of 4-(2,3-dimethylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-(2,3-dimethylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 287.41 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 28830678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).