5-benzyl-N-[4-(2-ethyl-5-methylpyrazol-3-yl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide

C21H21N7O — CID 154659055

IUPAC5-benzyl-N-[4-(2-ethyl-5-methylpyrazol-3-yl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCCn1nc(C)cc1-c1ccnc(NC(=O)c2n[nH]c(Cc3ccccc3)n2)c1
InChIInChI=1S/C21H21N7O/c1-3-28-17(11-14(2)27-28)16-9-10-22-18(13-16)24-21(29)20-23-19(25-26-20)12-15-7-5-4-6-8-15/h4-11,13H,3,12H2,1-2H3,(H,22,24,29)(H,23,25,26)
InChIKeyRQYPBGAHZSYWQI-UHFFFAOYSA-N
MW387.45 g/mol
LogP3.23
Rot. Bonds6

About 5-benzyl-N-[4-(2-ethyl-5-methylpyrazol-3-yl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[4-(2-ethyl-5-methylpyrazol-3-yl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 154659055) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 5-benzyl-N-[4-(2-ethyl-5-methylpyrazol-3-yl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[4-(2-ethyl-5-methylpyrazol-3-yl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID154659055
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name5-benzyl-N-[4-(2-ethyl-5-methylpyrazol-3-yl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCCn1nc(C)cc1-c1ccnc(NC(=O)c2n[nH]c(Cc3ccccc3)n2)c1
InChIInChI=1S/C21H21N7O/c1-3-28-17(11-14(2)27-28)16-9-10-22-18(13-16)24-21(29)20-23-19(25-26-20)12-15-7-5-4-6-8-15/h4-11,13H,3,12H2,1-2H3,(H,22,24,29)(H,23,25,26)
InChIKeyRQYPBGAHZSYWQI-UHFFFAOYSA-N
XLogP3.23
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.23
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-ethyl-5-methylpyrazol-3-yl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[4-(2-ethyl-5-methylpyrazol-3-yl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (CID 154659055) is 5-benzyl-N-[4-(2-ethyl-5-methylpyrazol-3-yl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[4-(2-ethyl-5-methylpyrazol-3-yl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[4-(2-ethyl-5-methylpyrazol-3-yl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is CCn1nc(C)cc1-c1ccnc(NC(=O)c2n[nH]c(Cc3ccccc3)n2)c1.
What is the InChIKey of 5-benzyl-N-[4-(2-ethyl-5-methylpyrazol-3-yl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is RQYPBGAHZSYWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c1-3-28-17(11-14(2)27-28)16-9-10-22-18(13-16)24-21(29)20-23-19(25-26-20)12-15-7-5-4-6-8-15/h4-11,13H,3,12H2,1-2H3,(H,22,24,29)(H,23,25,26).
What are the key properties of 5-benzyl-N-[4-(2-ethyl-5-methylpyrazol-3-yl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[4-(2-ethyl-5-methylpyrazol-3-yl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 387.45 g/mol, XLogP of 3.23, 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-(2-ethyl-5-methylpyrazol-3-yl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 154659055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).