2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone

C17H21N3O3S — CID 652462

IUPAC2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
SMILESCCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1C1CC1
InChIInChI=1S/C17H21N3O3S/c1-4-20-16(11-5-6-11)18-19-17(20)24-10-14(21)13-9-12(22-2)7-8-15(13)23-3/h7-9,11H,4-6,10H2,1-3H3
InChIKeyJKQLARYPJXCGEV-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.17
Rot. Bonds8

About 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone (PubChem CID 652462) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
PubChem CID652462
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
SMILESCCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1C1CC1
InChIInChI=1S/C17H21N3O3S/c1-4-20-16(11-5-6-11)18-19-17(20)24-10-14(21)13-9-12(22-2)7-8-15(13)23-3/h7-9,11H,4-6,10H2,1-3H3
InChIKeyJKQLARYPJXCGEV-UHFFFAOYSA-N
XLogP3.17
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone?
The IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone (CID 652462) is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone is CCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1C1CC1.
What is the InChIKey of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone?
The InChIKey is JKQLARYPJXCGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-4-20-16(11-5-6-11)18-19-17(20)24-10-14(21)13-9-12(22-2)7-8-15(13)23-3/h7-9,11H,4-6,10H2,1-3H3.
What are the key properties of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone?
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone has a molecular weight of 347.44 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone is sourced from PubChem (CID 652462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).