4,5-dimethyl-1-thiophen-3-yltriazole

C8H9N3S — CID 58328331

IUPAC4,5-dimethyl-1-thiophen-3-yltriazole
SMILESCc1nnn(-c2ccsc2)c1C
InChIInChI=1S/C8H9N3S/c1-6-7(2)11(10-9-6)8-3-4-12-5-8/h3-5H,1-2H3
InChIKeyJAKNCEFQMLCMMW-UHFFFAOYSA-N
MW179.25 g/mol
LogP1.95
Rot. Bonds1

About 4,5-dimethyl-1-thiophen-3-yltriazole

4,5-dimethyl-1-thiophen-3-yltriazole (PubChem CID 58328331) has the molecular formula C8H9N3S and a molecular weight of 179.25 g/mol. Its IUPAC name is 4,5-dimethyl-1-thiophen-3-yltriazole.

Molecular Properties

Compound Name4,5-dimethyl-1-thiophen-3-yltriazole
PubChem CID58328331
Molecular FormulaC8H9N3S
Molecular Weight179.25 g/mol
Exact Mass179.05
IUPAC Name4,5-dimethyl-1-thiophen-3-yltriazole
SMILESCc1nnn(-c2ccsc2)c1C
InChIInChI=1S/C8H9N3S/c1-6-7(2)11(10-9-6)8-3-4-12-5-8/h3-5H,1-2H3
InChIKeyJAKNCEFQMLCMMW-UHFFFAOYSA-N
XLogP1.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tributyl-(5-methyl-1-thiophen-3-yltriazol-4-yl)stannane
CID 58926485
(1-Thiophen-3-yltriazol-4-yl)methanamine
CID 119106442

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1-thiophen-3-yltriazole?
The IUPAC name of 4,5-dimethyl-1-thiophen-3-yltriazole (CID 58328331) is 4,5-dimethyl-1-thiophen-3-yltriazole.
What is the SMILES notation for 4,5-dimethyl-1-thiophen-3-yltriazole?
The canonical SMILES for 4,5-dimethyl-1-thiophen-3-yltriazole is Cc1nnn(-c2ccsc2)c1C.
What is the InChIKey of 4,5-dimethyl-1-thiophen-3-yltriazole?
The InChIKey is JAKNCEFQMLCMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S/c1-6-7(2)11(10-9-6)8-3-4-12-5-8/h3-5H,1-2H3.
What are the key properties of 4,5-dimethyl-1-thiophen-3-yltriazole?
4,5-dimethyl-1-thiophen-3-yltriazole has a molecular weight of 179.25 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1-thiophen-3-yltriazole is sourced from PubChem (CID 58328331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).