2-[[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C13H18N4O2S2 — CID 106034059

IUPAC2-[[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nc(CCn2c(SCC(=O)O)nnc2C(C)C)cs1
InChIInChI=1S/C13H18N4O2S2/c1-8(2)12-15-16-13(21-7-11(18)19)17(12)5-4-10-6-20-9(3)14-10/h6,8H,4-5,7H2,1-3H3,(H,18,19)
InChIKeyKNLFESGFBVUMMR-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.59
Rot. Bonds7

About 2-[[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 106034059) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 2-[[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID106034059
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name2-[[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nc(CCn2c(SCC(=O)O)nnc2C(C)C)cs1
InChIInChI=1S/C13H18N4O2S2/c1-8(2)12-15-16-13(21-7-11(18)19)17(12)5-4-10-6-20-9(3)14-10/h6,8H,4-5,7H2,1-3H3,(H,18,19)
InChIKeyKNLFESGFBVUMMR-UHFFFAOYSA-N
XLogP2.59
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[5-ethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 106038664
2-[[4-[2-(dimethylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074361
2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115569089
2-[[5-propan-2-yl-4-(2-pyrazol-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61460794
2-[[4-(2-carbamoyloxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83203424
2-[[4-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62847746
2-[[4-(2-cyclopentylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60920061
2-[[5-propan-2-yl-4-(3-propoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82943754
2-[[5-ethyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63240226
2-[[4-[(1-methylimidazol-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63296107
2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392786
2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 654957

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 106034059) is 2-[[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nc(CCn2c(SCC(=O)O)nnc2C(C)C)cs1.
What is the InChIKey of 2-[[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is KNLFESGFBVUMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-8(2)12-15-16-13(21-7-11(18)19)17(12)5-4-10-6-20-9(3)14-10/h6,8H,4-5,7H2,1-3H3,(H,18,19).
What are the key properties of 2-[[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 326.45 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 106034059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).