3-[(2S)-2,3-dihydrothiophen-2-yl]-4,5-dimethyl-1,2,4-triazole

C8H11N3S — CID 142265860

IUPAC3-[(2S)-2,3-dihydrothiophen-2-yl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc([C@@H]2CC=CS2)n1C
InChIInChI=1S/C8H11N3S/c1-6-9-10-8(11(6)2)7-4-3-5-12-7/h3,5,7H,4H2,1-2H3/t7-/m0/s1
InChIKeyRJXTUGGDRMHAJV-ZETCQYMHSA-N
MW181.26 g/mol
LogP1.82
Rot. Bonds1

About 3-[(2S)-2,3-dihydrothiophen-2-yl]-4,5-dimethyl-1,2,4-triazole

3-[(2S)-2,3-dihydrothiophen-2-yl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 142265860) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 3-[(2S)-2,3-dihydrothiophen-2-yl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2S)-2,3-dihydrothiophen-2-yl]-4,5-dimethyl-1,2,4-triazole
PubChem CID142265860
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name3-[(2S)-2,3-dihydrothiophen-2-yl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc([C@@H]2CC=CS2)n1C
InChIInChI=1S/C8H11N3S/c1-6-9-10-8(11(6)2)7-4-3-5-12-7/h3,5,7H,4H2,1-2H3/t7-/m0/s1
InChIKeyRJXTUGGDRMHAJV-ZETCQYMHSA-N
XLogP1.82
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(2S)-2,3-dihydrothiophen-2-yl]-4,5-dimethyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2,3-dihydrothiophen-2-yl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[(2S)-2,3-dihydrothiophen-2-yl]-4,5-dimethyl-1,2,4-triazole (CID 142265860) is 3-[(2S)-2,3-dihydrothiophen-2-yl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2S)-2,3-dihydrothiophen-2-yl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[(2S)-2,3-dihydrothiophen-2-yl]-4,5-dimethyl-1,2,4-triazole is Cc1nnc([C@@H]2CC=CS2)n1C.
What is the InChIKey of 3-[(2S)-2,3-dihydrothiophen-2-yl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is RJXTUGGDRMHAJV-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H11N3S/c1-6-9-10-8(11(6)2)7-4-3-5-12-7/h3,5,7H,4H2,1-2H3/t7-/m0/s1.
What are the key properties of 3-[(2S)-2,3-dihydrothiophen-2-yl]-4,5-dimethyl-1,2,4-triazole?
3-[(2S)-2,3-dihydrothiophen-2-yl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 181.26 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2,3-dihydrothiophen-2-yl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 142265860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).