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

C9H15N3O3S — CID 60626356

IUPACpropan-2-yl 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC(C)C)n[nH]c1=O
InChIInChI=1S/C9H15N3O3S/c1-4-12-8(14)10-11-9(12)16-5-7(13)15-6(2)3/h6H,4-5H2,1-3H3,(H,10,14)
InChIKeyBXDONJMQDNSPAL-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.63
Rot. Bonds5

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

propan-2-yl 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 60626356) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is propan-2-yl 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID60626356
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Namepropan-2-yl 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC(C)C)n[nH]c1=O
InChIInChI=1S/C9H15N3O3S/c1-4-12-8(14)10-11-9(12)16-5-7(13)15-6(2)3/h6H,4-5H2,1-3H3,(H,10,14)
InChIKeyBXDONJMQDNSPAL-UHFFFAOYSA-N
XLogP0.63
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[(4-ethyl-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-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 60626356) is propan-2-yl 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is CCn1c(SCC(=O)OC(C)C)n[nH]c1=O.
What is the InChIKey of propan-2-yl 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is BXDONJMQDNSPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-4-12-8(14)10-11-9(12)16-5-7(13)15-6(2)3/h6H,4-5H2,1-3H3,(H,10,14).
What are the key properties of propan-2-yl 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
propan-2-yl 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 245.30 g/mol, XLogP of 0.63, 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-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 60626356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).