4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one

C18H18N4OS — CID 2120163

IUPAC4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one
SMILESCn1c(SCCCC(=O)c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C18H18N4OS/c1-22-17(15-9-11-19-12-10-15)20-21-18(22)24-13-5-8-16(23)14-6-3-2-4-7-14/h2-4,6-7,9-12H,5,8,13H2,1H3
InChIKeyXJLQTYCAYJSMLS-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.63
Rot. Bonds7

About 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one

4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one (PubChem CID 2120163) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one
PubChem CID2120163
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one
SMILESCn1c(SCCCC(=O)c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C18H18N4OS/c1-22-17(15-9-11-19-12-10-15)20-21-18(22)24-13-5-8-16(23)14-6-3-2-4-7-14/h2-4,6-7,9-12H,5,8,13H2,1H3
InChIKeyXJLQTYCAYJSMLS-UHFFFAOYSA-N
XLogP3.63
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one?
The IUPAC name of 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one (CID 2120163) is 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one.
What is the SMILES notation for 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one?
The canonical SMILES for 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one is Cn1c(SCCCC(=O)c2ccccc2)nnc1-c1ccncc1.
What is the InChIKey of 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one?
The InChIKey is XJLQTYCAYJSMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-22-17(15-9-11-19-12-10-15)20-21-18(22)24-13-5-8-16(23)14-6-3-2-4-7-14/h2-4,6-7,9-12H,5,8,13H2,1H3.
What are the key properties of 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one?
4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one has a molecular weight of 338.44 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one is sourced from PubChem (CID 2120163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).