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

C18H18N4O2S — CID 1143258

IUPAC2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccncc1
InChIInChI=1S/C18H18N4O2S/c1-3-22-17(14-8-10-19-11-9-14)20-21-18(22)25-12-16(23)13-4-6-15(24-2)7-5-13/h4-11H,3,12H2,1-2H3
InChIKeyZLHJBWWTEFXITQ-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.34
Rot. Bonds7

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

2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone (PubChem CID 1143258) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
PubChem CID1143258
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccncc1
InChIInChI=1S/C18H18N4O2S/c1-3-22-17(14-8-10-19-11-9-14)20-21-18(22)25-12-16(23)13-4-6-15(24-2)7-5-13/h4-11H,3,12H2,1-2H3
InChIKeyZLHJBWWTEFXITQ-UHFFFAOYSA-N
XLogP3.34
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone (CID 1143258) is 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone is CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccncc1.
What is the InChIKey of 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is ZLHJBWWTEFXITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-3-22-17(14-8-10-19-11-9-14)20-21-18(22)25-12-16(23)13-4-6-15(24-2)7-5-13/h4-11H,3,12H2,1-2H3.
What are the key properties of 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 354.44 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 1143258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).