2-[5-(4-methylphenyl)-1-pyridin-4-yltriazol-4-yl]-N-(5-phenyl-2-pyridinyl)acetamide

C27H22N6O — CID 138742074

IUPAC2-[5-(4-methylphenyl)-1-pyridin-4-yltriazol-4-yl]-N-(5-phenyl-2-pyridinyl)acetamide
SMILESCc1ccc(-c2c(CC(=O)Nc3ccc(-c4ccccc4)cn3)nnn2-c2ccncc2)cc1
InChIInChI=1S/C27H22N6O/c1-19-7-9-21(10-8-19)27-24(31-32-33(27)23-13-15-28-16-14-23)17-26(34)30-25-12-11-22(18-29-25)20-5-3-2-4-6-20/h2-16,18H,17H2,1H3,(H,29,30,34)
InChIKeyBQJMUXHNALGXIA-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.88
Rot. Bonds6

About 2-[5-(4-methylphenyl)-1-pyridin-4-yltriazol-4-yl]-N-(5-phenyl-2-pyridinyl)acetamide

2-[5-(4-methylphenyl)-1-pyridin-4-yltriazol-4-yl]-N-(5-phenyl-2-pyridinyl)acetamide (PubChem CID 138742074) has the molecular formula C27H22N6O and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)-1-pyridin-4-yltriazol-4-yl]-N-(5-phenyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-methylphenyl)-1-pyridin-4-yltriazol-4-yl]-N-(5-phenyl-2-pyridinyl)acetamide
PubChem CID138742074
Molecular FormulaC27H22N6O
Molecular Weight446.51 g/mol
Exact Mass446.19
IUPAC Name2-[5-(4-methylphenyl)-1-pyridin-4-yltriazol-4-yl]-N-(5-phenyl-2-pyridinyl)acetamide
SMILESCc1ccc(-c2c(CC(=O)Nc3ccc(-c4ccccc4)cn3)nnn2-c2ccncc2)cc1
InChIInChI=1S/C27H22N6O/c1-19-7-9-21(10-8-19)27-24(31-32-33(27)23-13-15-28-16-14-23)17-26(34)30-25-12-11-22(18-29-25)20-5-3-2-4-6-20/h2-16,18H,17H2,1H3,(H,29,30,34)
InChIKeyBQJMUXHNALGXIA-UHFFFAOYSA-N
XLogP4.88
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylphenyl)-1-pyridin-4-yltriazol-4-yl]-N-(5-phenyl-2-pyridinyl)acetamide?
The IUPAC name of 2-[5-(4-methylphenyl)-1-pyridin-4-yltriazol-4-yl]-N-(5-phenyl-2-pyridinyl)acetamide (CID 138742074) is 2-[5-(4-methylphenyl)-1-pyridin-4-yltriazol-4-yl]-N-(5-phenyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[5-(4-methylphenyl)-1-pyridin-4-yltriazol-4-yl]-N-(5-phenyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[5-(4-methylphenyl)-1-pyridin-4-yltriazol-4-yl]-N-(5-phenyl-2-pyridinyl)acetamide is Cc1ccc(-c2c(CC(=O)Nc3ccc(-c4ccccc4)cn3)nnn2-c2ccncc2)cc1.
What is the InChIKey of 2-[5-(4-methylphenyl)-1-pyridin-4-yltriazol-4-yl]-N-(5-phenyl-2-pyridinyl)acetamide?
The InChIKey is BQJMUXHNALGXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O/c1-19-7-9-21(10-8-19)27-24(31-32-33(27)23-13-15-28-16-14-23)17-26(34)30-25-12-11-22(18-29-25)20-5-3-2-4-6-20/h2-16,18H,17H2,1H3,(H,29,30,34).
What are the key properties of 2-[5-(4-methylphenyl)-1-pyridin-4-yltriazol-4-yl]-N-(5-phenyl-2-pyridinyl)acetamide?
2-[5-(4-methylphenyl)-1-pyridin-4-yltriazol-4-yl]-N-(5-phenyl-2-pyridinyl)acetamide has a molecular weight of 446.51 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylphenyl)-1-pyridin-4-yltriazol-4-yl]-N-(5-phenyl-2-pyridinyl)acetamide is sourced from PubChem (CID 138742074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).