5-benzyl-N-[4-(3-methoxy-6-methyl-2-pyridinyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide

C22H20N6O2 — CID 155017870

IUPAC5-benzyl-N-[4-(3-methoxy-6-methyl-2-pyridinyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCOc1ccc(C)nc1-c1ccnc(NC(=O)c2n[nH]c(Cc3ccccc3)n2)c1
InChIInChI=1S/C22H20N6O2/c1-14-8-9-17(30-2)20(24-14)16-10-11-23-18(13-16)26-22(29)21-25-19(27-28-21)12-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,23,26,29)(H,25,27,28)
InChIKeyMGLZZXIVDFEJGH-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.42
Rot. Bonds6

About 5-benzyl-N-[4-(3-methoxy-6-methyl-2-pyridinyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[4-(3-methoxy-6-methyl-2-pyridinyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 155017870) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 5-benzyl-N-[4-(3-methoxy-6-methyl-2-pyridinyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[4-(3-methoxy-6-methyl-2-pyridinyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID155017870
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name5-benzyl-N-[4-(3-methoxy-6-methyl-2-pyridinyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCOc1ccc(C)nc1-c1ccnc(NC(=O)c2n[nH]c(Cc3ccccc3)n2)c1
InChIInChI=1S/C22H20N6O2/c1-14-8-9-17(30-2)20(24-14)16-10-11-23-18(13-16)26-22(29)21-25-19(27-28-21)12-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,23,26,29)(H,25,27,28)
InChIKeyMGLZZXIVDFEJGH-UHFFFAOYSA-N
XLogP3.42
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.42
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-(3-methoxy-6-methyl-2-pyridinyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[4-(3-methoxy-6-methyl-2-pyridinyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (CID 155017870) is 5-benzyl-N-[4-(3-methoxy-6-methyl-2-pyridinyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[4-(3-methoxy-6-methyl-2-pyridinyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[4-(3-methoxy-6-methyl-2-pyridinyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is COc1ccc(C)nc1-c1ccnc(NC(=O)c2n[nH]c(Cc3ccccc3)n2)c1.
What is the InChIKey of 5-benzyl-N-[4-(3-methoxy-6-methyl-2-pyridinyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is MGLZZXIVDFEJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-14-8-9-17(30-2)20(24-14)16-10-11-23-18(13-16)26-22(29)21-25-19(27-28-21)12-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,23,26,29)(H,25,27,28).
What are the key properties of 5-benzyl-N-[4-(3-methoxy-6-methyl-2-pyridinyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[4-(3-methoxy-6-methyl-2-pyridinyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[4-(3-methoxy-6-methyl-2-pyridinyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155017870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).