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

C15H18ClN3O2S — CID 1264470

IUPACpropan-2-yl 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC(C)C)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C15H18ClN3O2S/c1-4-19-14(11-6-5-7-12(16)8-11)17-18-15(19)22-9-13(20)21-10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKeySEKANYVUKBDSHL-UHFFFAOYSA-N
MW339.85 g/mol
LogP3.66
Rot. Bonds6

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

propan-2-yl 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1264470) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is propan-2-yl 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID1264470
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Namepropan-2-yl 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC(C)C)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C15H18ClN3O2S/c1-4-19-14(11-6-5-7-12(16)8-11)17-18-15(19)22-9-13(20)21-10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKeySEKANYVUKBDSHL-UHFFFAOYSA-N
XLogP3.66
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[[5-(3-chlorophenyl)-4-ethyl-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-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1264470) is propan-2-yl 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(SCC(=O)OC(C)C)nnc1-c1cccc(Cl)c1.
What is the InChIKey of propan-2-yl 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is SEKANYVUKBDSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c1-4-19-14(11-6-5-7-12(16)8-11)17-18-15(19)22-9-13(20)21-10(2)3/h5-8,10H,4,9H2,1-3H3.
What are the key properties of propan-2-yl 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
propan-2-yl 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 339.85 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 1264470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).