2-(hydroxymethyl)-N-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1H-benzimidazole-4-carboxamide

C15H14N8O2 — CID 166368989

IUPAC2-(hydroxymethyl)-N-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1H-benzimidazole-4-carboxamide
SMILESCn1cc(-c2nc(NC(=O)c3cccc4[nH]c(CO)nc34)n[nH]2)cn1
InChIInChI=1S/C15H14N8O2/c1-23-6-8(5-16-23)13-19-15(22-21-13)20-14(25)9-3-2-4-10-12(9)18-11(7-24)17-10/h2-6,24H,7H2,1H3,(H,17,18)(H2,19,20,21,22,25)
InChIKeyOXARFYCUCWYIGB-UHFFFAOYSA-N
MW338.33 g/mol
LogP0.83
Rot. Bonds4

About 2-(hydroxymethyl)-N-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1H-benzimidazole-4-carboxamide

2-(hydroxymethyl)-N-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1H-benzimidazole-4-carboxamide (PubChem CID 166368989) has the molecular formula C15H14N8O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-N-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1H-benzimidazole-4-carboxamide
PubChem CID166368989
Molecular FormulaC15H14N8O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name2-(hydroxymethyl)-N-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1H-benzimidazole-4-carboxamide
SMILESCn1cc(-c2nc(NC(=O)c3cccc4[nH]c(CO)nc34)n[nH]2)cn1
InChIInChI=1S/C15H14N8O2/c1-23-6-8(5-16-23)13-19-15(22-21-13)20-14(25)9-3-2-4-10-12(9)18-11(7-24)17-10/h2-6,24H,7H2,1H3,(H,17,18)(H2,19,20,21,22,25)
InChIKeyOXARFYCUCWYIGB-UHFFFAOYSA-N
XLogP0.83
TPSA137.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-N-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-(hydroxymethyl)-N-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1H-benzimidazole-4-carboxamide (CID 166368989) is 2-(hydroxymethyl)-N-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-(hydroxymethyl)-N-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-(hydroxymethyl)-N-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1H-benzimidazole-4-carboxamide is Cn1cc(-c2nc(NC(=O)c3cccc4[nH]c(CO)nc34)n[nH]2)cn1.
What is the InChIKey of 2-(hydroxymethyl)-N-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1H-benzimidazole-4-carboxamide?
The InChIKey is OXARFYCUCWYIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N8O2/c1-23-6-8(5-16-23)13-19-15(22-21-13)20-14(25)9-3-2-4-10-12(9)18-11(7-24)17-10/h2-6,24H,7H2,1H3,(H,17,18)(H2,19,20,21,22,25).
What are the key properties of 2-(hydroxymethyl)-N-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1H-benzimidazole-4-carboxamide?
2-(hydroxymethyl)-N-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1H-benzimidazole-4-carboxamide has a molecular weight of 338.33 g/mol, XLogP of 0.83, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-N-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 166368989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).