3-benzamido-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide

C12H13N5O2 — CID 23771252

IUPAC3-benzamido-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide
SMILESCN(C)C(=O)c1nc(NC(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C12H13N5O2/c1-17(2)11(19)9-13-12(16-15-9)14-10(18)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,13,14,15,16,18)
InChIKeyNAGKSCBOUGPXGK-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.76
Rot. Bonds3

About 3-benzamido-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide

3-benzamido-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide (PubChem CID 23771252) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 3-benzamido-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-benzamido-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide
PubChem CID23771252
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name3-benzamido-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide
SMILESCN(C)C(=O)c1nc(NC(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C12H13N5O2/c1-17(2)11(19)9-13-12(16-15-9)14-10(18)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,13,14,15,16,18)
InChIKeyNAGKSCBOUGPXGK-UHFFFAOYSA-N
XLogP0.76
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzamido-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-benzamido-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide (CID 23771252) is 3-benzamido-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-benzamido-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-benzamido-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide is CN(C)C(=O)c1nc(NC(=O)c2ccccc2)n[nH]1.
What is the InChIKey of 3-benzamido-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is NAGKSCBOUGPXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-17(2)11(19)9-13-12(16-15-9)14-10(18)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,13,14,15,16,18).
What are the key properties of 3-benzamido-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide?
3-benzamido-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 259.27 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 23771252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).