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

C13H21N3O3S — CID 43534244

IUPAC2-[[4-[1-(oxolan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1nnc(SCC(=O)O)n1C(C)C1CCCO1
InChIInChI=1S/C13H21N3O3S/c1-8(2)12-14-15-13(20-7-11(17)18)16(12)9(3)10-5-4-6-19-10/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyISJWBNQCIWJQMT-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.32
Rot. Bonds6

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

2-[[4-[1-(oxolan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43534244) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[[4-[1-(oxolan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[1-(oxolan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43534244
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[[4-[1-(oxolan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1nnc(SCC(=O)O)n1C(C)C1CCCO1
InChIInChI=1S/C13H21N3O3S/c1-8(2)12-14-15-13(20-7-11(17)18)16(12)9(3)10-5-4-6-19-10/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyISJWBNQCIWJQMT-UHFFFAOYSA-N
XLogP2.32
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[1-(oxolan-2-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-[[4-(1-cyclohexylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62405251
2-[[5-(oxolan-2-ylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300628
2-[[5-(oxan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391936
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 25473323
2-[[4-(2-cyclopentylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60920061
2-[[4-(2-ethylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61469912
2-[[5-(7-bicyclo[4.1.0]heptanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391989
2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43568490
2-[[5-(2-methyloxolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300657
2-[[4-[(3-methylcyclopentyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107414219
2-[[5-(6-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393243
2-[[4-(3-ethylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64742632

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(oxolan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[1-(oxolan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43534244) is 2-[[4-[1-(oxolan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[1-(oxolan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[1-(oxolan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)c1nnc(SCC(=O)O)n1C(C)C1CCCO1.
What is the InChIKey of 2-[[4-[1-(oxolan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ISJWBNQCIWJQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-8(2)12-14-15-13(20-7-11(17)18)16(12)9(3)10-5-4-6-19-10/h8-10H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-[[4-[1-(oxolan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[1-(oxolan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 299.40 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(oxolan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43534244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).