propan-2-yl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate

C10H15N3O3S — CID 40749210

IUPACpropan-2-yl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C10H15N3O3S/c1-6(2)16-8(14)5-17-10-12-11-9(15)13(10)7-3-4-7/h6-7H,3-5H2,1-2H3,(H,11,15)
InChIKeyCKPUSOKXCSDULY-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.95
Rot. Bonds5

About propan-2-yl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate

propan-2-yl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 40749210) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is propan-2-yl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID40749210
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Namepropan-2-yl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C10H15N3O3S/c1-6(2)16-8(14)5-17-10-12-11-9(15)13(10)7-3-4-7/h6-7H,3-5H2,1-2H3,(H,11,15)
InChIKeyCKPUSOKXCSDULY-UHFFFAOYSA-N
XLogP0.95
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate 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 propan-2-yl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 40749210) is propan-2-yl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is CC(C)OC(=O)CSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of propan-2-yl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is CKPUSOKXCSDULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-6(2)16-8(14)5-17-10-12-11-9(15)13(10)7-3-4-7/h6-7H,3-5H2,1-2H3,(H,11,15).
What are the key properties of propan-2-yl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
propan-2-yl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 257.31 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 40749210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).