5-benzyl-N-(3-methyl-4-pyridin-4-yl-2-pyridinyl)-1H-1,2,4-triazole-3-carboxamide

C21H18N6O — CID 175359609

IUPAC5-benzyl-N-(3-methyl-4-pyridin-4-yl-2-pyridinyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCc1c(-c2ccncc2)ccnc1NC(=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C21H18N6O/c1-14-17(16-7-10-22-11-8-16)9-12-23-19(14)25-21(28)20-24-18(26-27-20)13-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,23,25,28)(H,24,26,27)
InChIKeyQUVRQUXNUQZYJS-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.41
Rot. Bonds5

About 5-benzyl-N-(3-methyl-4-pyridin-4-yl-2-pyridinyl)-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-(3-methyl-4-pyridin-4-yl-2-pyridinyl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 175359609) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is 5-benzyl-N-(3-methyl-4-pyridin-4-yl-2-pyridinyl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-(3-methyl-4-pyridin-4-yl-2-pyridinyl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID175359609
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name5-benzyl-N-(3-methyl-4-pyridin-4-yl-2-pyridinyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCc1c(-c2ccncc2)ccnc1NC(=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C21H18N6O/c1-14-17(16-7-10-22-11-8-16)9-12-23-19(14)25-21(28)20-24-18(26-27-20)13-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,23,25,28)(H,24,26,27)
InChIKeyQUVRQUXNUQZYJS-UHFFFAOYSA-N
XLogP3.41
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-(3-methyl-4-pyridin-4-yl-2-pyridinyl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-(3-methyl-4-pyridin-4-yl-2-pyridinyl)-1H-1,2,4-triazole-3-carboxamide (CID 175359609) is 5-benzyl-N-(3-methyl-4-pyridin-4-yl-2-pyridinyl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-(3-methyl-4-pyridin-4-yl-2-pyridinyl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-(3-methyl-4-pyridin-4-yl-2-pyridinyl)-1H-1,2,4-triazole-3-carboxamide is Cc1c(-c2ccncc2)ccnc1NC(=O)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-N-(3-methyl-4-pyridin-4-yl-2-pyridinyl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is QUVRQUXNUQZYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c1-14-17(16-7-10-22-11-8-16)9-12-23-19(14)25-21(28)20-24-18(26-27-20)13-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,23,25,28)(H,24,26,27).
What are the key properties of 5-benzyl-N-(3-methyl-4-pyridin-4-yl-2-pyridinyl)-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-(3-methyl-4-pyridin-4-yl-2-pyridinyl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 370.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-(3-methyl-4-pyridin-4-yl-2-pyridinyl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 175359609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).