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

C29H28N6O2 — CID 172726744

IUPAC5-benzyl-N-[4-[2-methyl-5-[2-(2H-pyridin-1-yl)ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(OCCN2C=CC=CC2)cc1-c1ccnc(NC(=O)c2n[nH]c(Cc3ccccc3)n2)c1
InChIInChI=1S/C29H28N6O2/c1-21-10-11-24(37-17-16-35-14-6-3-7-15-35)20-25(21)23-12-13-30-26(19-23)32-29(36)28-31-27(33-34-28)18-22-8-4-2-5-9-22/h2-14,19-20H,15-18H2,1H3,(H,30,32,36)(H,31,33,34)
InChIKeyHGCSTCDSVMYSCD-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.78
Rot. Bonds9

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

5-benzyl-N-[4-[2-methyl-5-[2-(2H-pyridin-1-yl)ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 172726744) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 5-benzyl-N-[4-[2-methyl-5-[2-(2H-pyridin-1-yl)ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[4-[2-methyl-5-[2-(2H-pyridin-1-yl)ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID172726744
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC Name5-benzyl-N-[4-[2-methyl-5-[2-(2H-pyridin-1-yl)ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(OCCN2C=CC=CC2)cc1-c1ccnc(NC(=O)c2n[nH]c(Cc3ccccc3)n2)c1
InChIInChI=1S/C29H28N6O2/c1-21-10-11-24(37-17-16-35-14-6-3-7-15-35)20-25(21)23-12-13-30-26(19-23)32-29(36)28-31-27(33-34-28)18-22-8-4-2-5-9-22/h2-14,19-20H,15-18H2,1H3,(H,30,32,36)(H,31,33,34)
InChIKeyHGCSTCDSVMYSCD-UHFFFAOYSA-N
XLogP4.78
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[4-[2-methyl-5-[2-(2H-pyridin-1-yl)ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[4-[2-methyl-5-[2-(2H-pyridin-1-yl)ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (CID 172726744) is 5-benzyl-N-[4-[2-methyl-5-[2-(2H-pyridin-1-yl)ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[4-[2-methyl-5-[2-(2H-pyridin-1-yl)ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[4-[2-methyl-5-[2-(2H-pyridin-1-yl)ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is Cc1ccc(OCCN2C=CC=CC2)cc1-c1ccnc(NC(=O)c2n[nH]c(Cc3ccccc3)n2)c1.
What is the InChIKey of 5-benzyl-N-[4-[2-methyl-5-[2-(2H-pyridin-1-yl)ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is HGCSTCDSVMYSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-21-10-11-24(37-17-16-35-14-6-3-7-15-35)20-25(21)23-12-13-30-26(19-23)32-29(36)28-31-27(33-34-28)18-22-8-4-2-5-9-22/h2-14,19-20H,15-18H2,1H3,(H,30,32,36)(H,31,33,34).
What are the key properties of 5-benzyl-N-[4-[2-methyl-5-[2-(2H-pyridin-1-yl)ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[4-[2-methyl-5-[2-(2H-pyridin-1-yl)ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[4-[2-methyl-5-[2-(2H-pyridin-1-yl)ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 172726744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).