2-methyl-N-(2-methyl-1,2,4-triazol-3-yl)cinnolin-2-ium-4-carboxamide

C13H13N6O+ — CID 154679292

IUPAC2-methyl-N-(2-methyl-1,2,4-triazol-3-yl)cinnolin-2-ium-4-carboxamide
SMILESCn1ncnc1NC(=O)c1c[n+](C)nc2ccccc12
InChIInChI=1S/C13H12N6O/c1-18-7-10(9-5-3-4-6-11(9)17-18)12(20)16-13-14-8-15-19(13)2/h3-8H,1-2H3/p+1
InChIKeyDOEZPPSFDCOEGL-UHFFFAOYSA-O
MW269.29 g/mol
LogP0.44
Rot. Bonds2

About 2-methyl-N-(2-methyl-1,2,4-triazol-3-yl)cinnolin-2-ium-4-carboxamide

2-methyl-N-(2-methyl-1,2,4-triazol-3-yl)cinnolin-2-ium-4-carboxamide (PubChem CID 154679292) has the molecular formula C13H13N6O+ and a molecular weight of 269.29 g/mol. Its IUPAC name is 2-methyl-N-(2-methyl-1,2,4-triazol-3-yl)cinnolin-2-ium-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(2-methyl-1,2,4-triazol-3-yl)cinnolin-2-ium-4-carboxamide
PubChem CID154679292
Molecular FormulaC13H13N6O+
Molecular Weight269.29 g/mol
Exact Mass269.11
IUPAC Name2-methyl-N-(2-methyl-1,2,4-triazol-3-yl)cinnolin-2-ium-4-carboxamide
SMILESCn1ncnc1NC(=O)c1c[n+](C)nc2ccccc12
InChIInChI=1S/C13H12N6O/c1-18-7-10(9-5-3-4-6-11(9)17-18)12(20)16-13-14-8-15-19(13)2/h3-8H,1-2H3/p+1
InChIKeyDOEZPPSFDCOEGL-UHFFFAOYSA-O
XLogP0.44
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methyl-1,2,4-triazol-3-yl)cinnolin-2-ium-4-carboxamide?
The IUPAC name of 2-methyl-N-(2-methyl-1,2,4-triazol-3-yl)cinnolin-2-ium-4-carboxamide (CID 154679292) is 2-methyl-N-(2-methyl-1,2,4-triazol-3-yl)cinnolin-2-ium-4-carboxamide.
What is the SMILES notation for 2-methyl-N-(2-methyl-1,2,4-triazol-3-yl)cinnolin-2-ium-4-carboxamide?
The canonical SMILES for 2-methyl-N-(2-methyl-1,2,4-triazol-3-yl)cinnolin-2-ium-4-carboxamide is Cn1ncnc1NC(=O)c1c[n+](C)nc2ccccc12.
What is the InChIKey of 2-methyl-N-(2-methyl-1,2,4-triazol-3-yl)cinnolin-2-ium-4-carboxamide?
The InChIKey is DOEZPPSFDCOEGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12N6O/c1-18-7-10(9-5-3-4-6-11(9)17-18)12(20)16-13-14-8-15-19(13)2/h3-8H,1-2H3/p+1.
What are the key properties of 2-methyl-N-(2-methyl-1,2,4-triazol-3-yl)cinnolin-2-ium-4-carboxamide?
2-methyl-N-(2-methyl-1,2,4-triazol-3-yl)cinnolin-2-ium-4-carboxamide has a molecular weight of 269.29 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methyl-1,2,4-triazol-3-yl)cinnolin-2-ium-4-carboxamide is sourced from PubChem (CID 154679292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).