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

C15H19N3O2S — CID 4270681

IUPACpropan-2-yl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC(C)C)nnc1-c1ccccc1
InChIInChI=1S/C15H19N3O2S/c1-4-18-14(12-8-6-5-7-9-12)16-17-15(18)21-10-13(19)20-11(2)3/h5-9,11H,4,10H2,1-3H3
InChIKeyKYYLMEOBKWETCY-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.01
Rot. Bonds6

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

propan-2-yl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 4270681) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is propan-2-yl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID4270681
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Namepropan-2-yl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC(C)C)nnc1-c1ccccc1
InChIInChI=1S/C15H19N3O2S/c1-4-18-14(12-8-6-5-7-9-12)16-17-15(18)21-10-13(19)20-11(2)3/h5-9,11H,4,10H2,1-3H3
InChIKeyKYYLMEOBKWETCY-UHFFFAOYSA-N
XLogP3.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 4270681) is propan-2-yl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCn1c(SCC(=O)OC(C)C)nnc1-c1ccccc1.
What is the InChIKey of propan-2-yl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is KYYLMEOBKWETCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-4-18-14(12-8-6-5-7-9-12)16-17-15(18)21-10-13(19)20-11(2)3/h5-9,11H,4,10H2,1-3H3.
What are the key properties of propan-2-yl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
propan-2-yl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 305.40 g/mol, XLogP of 3.01, 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-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 4270681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).