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

C15H19N3O2S — CID 17137329

IUPACpropyl 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCCOC(=O)CSc1nnc(CC)n1-c1ccccc1
InChIInChI=1S/C15H19N3O2S/c1-3-10-20-14(19)11-21-15-17-16-13(4-2)18(15)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyWUFFVNDQXZMCND-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.88
Rot. Bonds7

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

propyl 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 17137329) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is propyl 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropyl 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID17137329
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Namepropyl 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCCOC(=O)CSc1nnc(CC)n1-c1ccccc1
InChIInChI=1S/C15H19N3O2S/c1-3-10-20-14(19)11-21-15-17-16-13(4-2)18(15)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyWUFFVNDQXZMCND-UHFFFAOYSA-N
XLogP2.88
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 2-[[5-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 75478850
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 6458996
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 17137312
3-butylsulfanyl-5-ethyl-4-phenyl-1,2,4-triazole
CID 17137295
ethyl 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 736523
2-[[5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391711
2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074224
ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 5195288
ethyl 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1207068
N-(3-acetamidophenyl)-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17137145
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 17137282
butyl 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2617927

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of propyl 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 17137329) is propyl 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for propyl 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for propyl 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCCOC(=O)CSc1nnc(CC)n1-c1ccccc1.
What is the InChIKey of propyl 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is WUFFVNDQXZMCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-3-10-20-14(19)11-21-15-17-16-13(4-2)18(15)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3.
What are the key properties of propyl 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
propyl 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 305.40 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 17137329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).