1-(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-7-phenylheptan-1-one

C21H24N4O — CID 24948917

IUPAC1-(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-7-phenylheptan-1-one
SMILESCn1nc(-c2ccccn2)nc1C(=O)CCCCCCc1ccccc1
InChIInChI=1S/C21H24N4O/c1-25-21(23-20(24-25)18-14-9-10-16-22-18)19(26)15-8-3-2-5-11-17-12-6-4-7-13-17/h4,6-7,9-10,12-14,16H,2-3,5,8,11,15H2,1H3
InChIKeyHQNUGFCGGBTJRR-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.25
Rot. Bonds9

About 1-(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-7-phenylheptan-1-one

1-(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-7-phenylheptan-1-one (PubChem CID 24948917) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-7-phenylheptan-1-one.

Molecular Properties

Compound Name1-(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-7-phenylheptan-1-one
PubChem CID24948917
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name1-(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-7-phenylheptan-1-one
SMILESCn1nc(-c2ccccn2)nc1C(=O)CCCCCCc1ccccc1
InChIInChI=1S/C21H24N4O/c1-25-21(23-20(24-25)18-14-9-10-16-22-18)19(26)15-8-3-2-5-11-17-12-6-4-7-13-17/h4,6-7,9-10,12-14,16H,2-3,5,8,11,15H2,1H3
InChIKeyHQNUGFCGGBTJRR-UHFFFAOYSA-N
XLogP4.25
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-7-phenylheptan-1-one?
The IUPAC name of 1-(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-7-phenylheptan-1-one (CID 24948917) is 1-(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-7-phenylheptan-1-one.
What is the SMILES notation for 1-(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-7-phenylheptan-1-one?
The canonical SMILES for 1-(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-7-phenylheptan-1-one is Cn1nc(-c2ccccn2)nc1C(=O)CCCCCCc1ccccc1.
What is the InChIKey of 1-(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-7-phenylheptan-1-one?
The InChIKey is HQNUGFCGGBTJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-25-21(23-20(24-25)18-14-9-10-16-22-18)19(26)15-8-3-2-5-11-17-12-6-4-7-13-17/h4,6-7,9-10,12-14,16H,2-3,5,8,11,15H2,1H3.
What are the key properties of 1-(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-7-phenylheptan-1-one?
1-(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-7-phenylheptan-1-one has a molecular weight of 348.45 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-7-phenylheptan-1-one is sourced from PubChem (CID 24948917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).