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

C18H18N4OS — CID 715448

IUPAC1-(4-propan-2-ylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)c1ccc(C(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1
InChIInChI=1S/C18H18N4OS/c1-12(2)13-3-5-14(6-4-13)16(23)11-24-18-20-17(21-22-18)15-7-9-19-10-8-15/h3-10,12H,11H2,1-2H3,(H,20,21,22)
InChIKeyUAXPANBUCMSWKF-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.97
Rot. Bonds6

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

1-(4-propan-2-ylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 715448) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID715448
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name1-(4-propan-2-ylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)c1ccc(C(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1
InChIInChI=1S/C18H18N4OS/c1-12(2)13-3-5-14(6-4-13)16(23)11-24-18-20-17(21-22-18)15-7-9-19-10-8-15/h3-10,12H,11H2,1-2H3,(H,20,21,22)
InChIKeyUAXPANBUCMSWKF-UHFFFAOYSA-N
XLogP3.97
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-propan-2-ylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 715448) is 1-(4-propan-2-ylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC(C)c1ccc(C(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is UAXPANBUCMSWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-12(2)13-3-5-14(6-4-13)16(23)11-24-18-20-17(21-22-18)15-7-9-19-10-8-15/h3-10,12H,11H2,1-2H3,(H,20,21,22).
What are the key properties of 1-(4-propan-2-ylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-propan-2-ylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 338.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 715448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).