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

C18H18N4OS — CID 1264528

IUPAC2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCCn1c(SCC(=O)c2ccc(C)cc2)nnc1-c1ccncc1
InChIInChI=1S/C18H18N4OS/c1-3-22-17(15-8-10-19-11-9-15)20-21-18(22)24-12-16(23)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3
InChIKeyIZEHQQMPYUUWNU-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.64
Rot. Bonds6

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

2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone (PubChem CID 1264528) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
PubChem CID1264528
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCCn1c(SCC(=O)c2ccc(C)cc2)nnc1-c1ccncc1
InChIInChI=1S/C18H18N4OS/c1-3-22-17(15-8-10-19-11-9-15)20-21-18(22)24-12-16(23)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3
InChIKeyIZEHQQMPYUUWNU-UHFFFAOYSA-N
XLogP3.64
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-methylphenyl)ethanone?
The IUPAC name of 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone (CID 1264528) is 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone is CCn1c(SCC(=O)c2ccc(C)cc2)nnc1-c1ccncc1.
What is the InChIKey of 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
The InChIKey is IZEHQQMPYUUWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-3-22-17(15-8-10-19-11-9-15)20-21-18(22)24-12-16(23)14-6-4-13(2)5-7-14/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-methylphenyl)ethanone?
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone has a molecular weight of 338.44 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-methylphenyl)ethanone is sourced from PubChem (CID 1264528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).