2-[5-(3-methylphenyl)-4-pyridin-4-yltriazol-1-yl]-N-(5-phenyl-2-pyridinyl)acetamide

C27H22N6O — CID 134141231

IUPAC2-[5-(3-methylphenyl)-4-pyridin-4-yltriazol-1-yl]-N-(5-phenyl-2-pyridinyl)acetamide
SMILESCc1cccc(-c2c(-c3ccncc3)nnn2CC(=O)Nc2ccc(-c3ccccc3)cn2)c1
InChIInChI=1S/C27H22N6O/c1-19-6-5-9-22(16-19)27-26(21-12-14-28-15-13-21)31-32-33(27)18-25(34)30-24-11-10-23(17-29-24)20-7-3-2-4-8-20/h2-17H,18H2,1H3,(H,29,30,34)
InChIKeyLUSRFCREHQMMJI-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.02
Rot. Bonds6

About 2-[5-(3-methylphenyl)-4-pyridin-4-yltriazol-1-yl]-N-(5-phenyl-2-pyridinyl)acetamide

2-[5-(3-methylphenyl)-4-pyridin-4-yltriazol-1-yl]-N-(5-phenyl-2-pyridinyl)acetamide (PubChem CID 134141231) has the molecular formula C27H22N6O and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[5-(3-methylphenyl)-4-pyridin-4-yltriazol-1-yl]-N-(5-phenyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[5-(3-methylphenyl)-4-pyridin-4-yltriazol-1-yl]-N-(5-phenyl-2-pyridinyl)acetamide
PubChem CID134141231
Molecular FormulaC27H22N6O
Molecular Weight446.51 g/mol
Exact Mass446.19
IUPAC Name2-[5-(3-methylphenyl)-4-pyridin-4-yltriazol-1-yl]-N-(5-phenyl-2-pyridinyl)acetamide
SMILESCc1cccc(-c2c(-c3ccncc3)nnn2CC(=O)Nc2ccc(-c3ccccc3)cn2)c1
InChIInChI=1S/C27H22N6O/c1-19-6-5-9-22(16-19)27-26(21-12-14-28-15-13-21)31-32-33(27)18-25(34)30-24-11-10-23(17-29-24)20-7-3-2-4-8-20/h2-17H,18H2,1H3,(H,29,30,34)
InChIKeyLUSRFCREHQMMJI-UHFFFAOYSA-N
XLogP5.02
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methylphenyl)-4-pyridin-4-yltriazol-1-yl]-N-(5-phenyl-2-pyridinyl)acetamide?
The IUPAC name of 2-[5-(3-methylphenyl)-4-pyridin-4-yltriazol-1-yl]-N-(5-phenyl-2-pyridinyl)acetamide (CID 134141231) is 2-[5-(3-methylphenyl)-4-pyridin-4-yltriazol-1-yl]-N-(5-phenyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[5-(3-methylphenyl)-4-pyridin-4-yltriazol-1-yl]-N-(5-phenyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[5-(3-methylphenyl)-4-pyridin-4-yltriazol-1-yl]-N-(5-phenyl-2-pyridinyl)acetamide is Cc1cccc(-c2c(-c3ccncc3)nnn2CC(=O)Nc2ccc(-c3ccccc3)cn2)c1.
What is the InChIKey of 2-[5-(3-methylphenyl)-4-pyridin-4-yltriazol-1-yl]-N-(5-phenyl-2-pyridinyl)acetamide?
The InChIKey is LUSRFCREHQMMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O/c1-19-6-5-9-22(16-19)27-26(21-12-14-28-15-13-21)31-32-33(27)18-25(34)30-24-11-10-23(17-29-24)20-7-3-2-4-8-20/h2-17H,18H2,1H3,(H,29,30,34).
What are the key properties of 2-[5-(3-methylphenyl)-4-pyridin-4-yltriazol-1-yl]-N-(5-phenyl-2-pyridinyl)acetamide?
2-[5-(3-methylphenyl)-4-pyridin-4-yltriazol-1-yl]-N-(5-phenyl-2-pyridinyl)acetamide has a molecular weight of 446.51 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methylphenyl)-4-pyridin-4-yltriazol-1-yl]-N-(5-phenyl-2-pyridinyl)acetamide is sourced from PubChem (CID 134141231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).