1-[4-(4-butyltriazol-1-yl)phenyl]-3-(4-methyl-3-pyridinyl)propan-2-one

C21H24N4O — CID 158914468

IUPAC1-[4-(4-butyltriazol-1-yl)phenyl]-3-(4-methyl-3-pyridinyl)propan-2-one
SMILESCCCCc1cn(-c2ccc(CC(=O)Cc3cnccc3C)cc2)nn1
InChIInChI=1S/C21H24N4O/c1-3-4-5-19-15-25(24-23-19)20-8-6-17(7-9-20)12-21(26)13-18-14-22-11-10-16(18)2/h6-11,14-15H,3-5,12-13H2,1-2H3
InChIKeyPUERGSLHVZSEPA-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.67
Rot. Bonds8

About 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(4-methyl-3-pyridinyl)propan-2-one

1-[4-(4-butyltriazol-1-yl)phenyl]-3-(4-methyl-3-pyridinyl)propan-2-one (PubChem CID 158914468) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(4-methyl-3-pyridinyl)propan-2-one.

Molecular Properties

Compound Name1-[4-(4-butyltriazol-1-yl)phenyl]-3-(4-methyl-3-pyridinyl)propan-2-one
PubChem CID158914468
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name1-[4-(4-butyltriazol-1-yl)phenyl]-3-(4-methyl-3-pyridinyl)propan-2-one
SMILESCCCCc1cn(-c2ccc(CC(=O)Cc3cnccc3C)cc2)nn1
InChIInChI=1S/C21H24N4O/c1-3-4-5-19-15-25(24-23-19)20-8-6-17(7-9-20)12-21(26)13-18-14-22-11-10-16(18)2/h6-11,14-15H,3-5,12-13H2,1-2H3
InChIKeyPUERGSLHVZSEPA-UHFFFAOYSA-N
XLogP3.67
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(4-methyl-3-pyridinyl)propan-2-one?
The IUPAC name of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(4-methyl-3-pyridinyl)propan-2-one (CID 158914468) is 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(4-methyl-3-pyridinyl)propan-2-one.
What is the SMILES notation for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(4-methyl-3-pyridinyl)propan-2-one?
The canonical SMILES for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(4-methyl-3-pyridinyl)propan-2-one is CCCCc1cn(-c2ccc(CC(=O)Cc3cnccc3C)cc2)nn1.
What is the InChIKey of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(4-methyl-3-pyridinyl)propan-2-one?
The InChIKey is PUERGSLHVZSEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-3-4-5-19-15-25(24-23-19)20-8-6-17(7-9-20)12-21(26)13-18-14-22-11-10-16(18)2/h6-11,14-15H,3-5,12-13H2,1-2H3.
What are the key properties of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(4-methyl-3-pyridinyl)propan-2-one?
1-[4-(4-butyltriazol-1-yl)phenyl]-3-(4-methyl-3-pyridinyl)propan-2-one has a molecular weight of 348.45 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(4-methyl-3-pyridinyl)propan-2-one is sourced from PubChem (CID 158914468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).