2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone

C14H15N3O2S — CID 16603409

IUPAC2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)CSc1nncn1C1CC1
InChIInChI=1S/C14H15N3O2S/c1-19-13-5-3-2-4-11(13)12(18)8-20-14-16-15-9-17(14)10-6-7-10/h2-5,9-10H,6-8H2,1H3
InChIKeyOQAIUVAXIIUXBX-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.60
Rot. Bonds6

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

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone (PubChem CID 16603409) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone
PubChem CID16603409
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)CSc1nncn1C1CC1
InChIInChI=1S/C14H15N3O2S/c1-19-13-5-3-2-4-11(13)12(18)8-20-14-16-15-9-17(14)10-6-7-10/h2-5,9-10H,6-8H2,1H3
InChIKeyOQAIUVAXIIUXBX-UHFFFAOYSA-N
XLogP2.60
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone?
The IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone (CID 16603409) is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone?
The canonical SMILES for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone is COc1ccccc1C(=O)CSc1nncn1C1CC1.
What is the InChIKey of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone?
The InChIKey is OQAIUVAXIIUXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-19-13-5-3-2-4-11(13)12(18)8-20-14-16-15-9-17(14)10-6-7-10/h2-5,9-10H,6-8H2,1H3.
What are the key properties of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone?
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone has a molecular weight of 289.36 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 16603409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).