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

C14H13N3S — CID 62732820

IUPAC3-(3,4-dimethylphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESCc1ccc(-c2n[nH]c(-c3cccs3)n2)cc1C
InChIInChI=1S/C14H13N3S/c1-9-5-6-11(8-10(9)2)13-15-14(17-16-13)12-4-3-7-18-12/h3-8H,1-2H3,(H,15,16,17)
InChIKeyWHHHXGWQYXHJDQ-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.82
Rot. Bonds2

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

3-(3,4-dimethylphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 62732820) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID62732820
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name3-(3,4-dimethylphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESCc1ccc(-c2n[nH]c(-c3cccs3)n2)cc1C
InChIInChI=1S/C14H13N3S/c1-9-5-6-11(8-10(9)2)13-15-14(17-16-13)12-4-3-7-18-12/h3-8H,1-2H3,(H,15,16,17)
InChIKeyWHHHXGWQYXHJDQ-UHFFFAOYSA-N
XLogP3.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 62732639
4-methyl-3-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline
CID 63654751
3-(4-bromo-3-chlorophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 81294878
3-[3-(3-bromophenyl)phenyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 118577126
2-methyl-5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)pyrazine
CID 62735073
2-[4-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)phenyl]ethanamine
CID 62732647
3,6-dimethyl-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)benzoic acid
CID 103431016
3-(4-bromo-2-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 115369525
3-ethyl-6-methyl-4-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)pyridazine
CID 104670903
5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-amine
CID 62794401
3-(2,5-dichlorophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 63548676
3-(1-methylimidazol-4-yl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 107972890

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-(3,4-dimethylphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole (CID 62732820) is 3-(3,4-dimethylphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-(3,4-dimethylphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole is Cc1ccc(-c2n[nH]c(-c3cccs3)n2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is WHHHXGWQYXHJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-9-5-6-11(8-10(9)2)13-15-14(17-16-13)12-4-3-7-18-12/h3-8H,1-2H3,(H,15,16,17).
What are the key properties of 3-(3,4-dimethylphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole?
3-(3,4-dimethylphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole has a molecular weight of 255.35 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 62732820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).