2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone

C18H18N4OS — CID 787536

IUPAC2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2n[nH]c(-c3ccncc3)n2)c(C)c1
InChIInChI=1S/C18H18N4OS/c1-11-8-12(2)16(13(3)9-11)15(23)10-24-18-20-17(21-22-18)14-4-6-19-7-5-14/h4-9H,10H2,1-3H3,(H,20,21,22)
InChIKeyKUUZWKWTZZBANV-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.77
Rot. Bonds5

About 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone

2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone (PubChem CID 787536) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
PubChem CID787536
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2n[nH]c(-c3ccncc3)n2)c(C)c1
InChIInChI=1S/C18H18N4OS/c1-11-8-12(2)16(13(3)9-11)15(23)10-24-18-20-17(21-22-18)14-4-6-19-7-5-14/h4-9H,10H2,1-3H3,(H,20,21,22)
InChIKeyKUUZWKWTZZBANV-UHFFFAOYSA-N
XLogP3.77
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone?
The IUPAC name of 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone (CID 787536) is 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone.
What is the SMILES notation for 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone?
The canonical SMILES for 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone is Cc1cc(C)c(C(=O)CSc2n[nH]c(-c3ccncc3)n2)c(C)c1.
What is the InChIKey of 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone?
The InChIKey is KUUZWKWTZZBANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-11-8-12(2)16(13(3)9-11)15(23)10-24-18-20-17(21-22-18)14-4-6-19-7-5-14/h4-9H,10H2,1-3H3,(H,20,21,22).
What are the key properties of 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone?
2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone has a molecular weight of 338.44 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone is sourced from PubChem (CID 787536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).