2-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine-4-carboxylic acid

C9H9N5O2 — CID 107554600

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine-4-carboxylic acid
SMILESCc1nc(C)n(-c2nccc(C(=O)O)n2)n1
InChIInChI=1S/C9H9N5O2/c1-5-11-6(2)14(13-5)9-10-4-3-7(12-9)8(15)16/h3-4H,1-2H3,(H,15,16)
InChIKeyQSMZBEUMPOCESB-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.37
Rot. Bonds2

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine-4-carboxylic acid

2-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine-4-carboxylic acid (PubChem CID 107554600) has the molecular formula C9H9N5O2 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine-4-carboxylic acid
PubChem CID107554600
Molecular FormulaC9H9N5O2
Molecular Weight219.20 g/mol
Exact Mass219.08
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine-4-carboxylic acid
SMILESCc1nc(C)n(-c2nccc(C(=O)O)n2)n1
InChIInChI=1S/C9H9N5O2/c1-5-11-6(2)14(13-5)9-10-4-3-7(12-9)8(15)16/h3-4H,1-2H3,(H,15,16)
InChIKeyQSMZBEUMPOCESB-UHFFFAOYSA-N
XLogP0.37
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid
CID 141444808
2-(5-ethylpyrazol-1-yl)pyrimidine-4-carboxylic acid
CID 84785997
azane;2-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine
CID 175302032
4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine-2-carboxylic acid
CID 63883800
2-(2,2-dimethylpyrrolidin-1-yl)pyrimidine-4-carboxylic acid
CID 107553924
3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
CID 63942671
2-(4-carboxypyrazol-1-yl)pyrimidine-4-carboxylic acid
CID 84796755
1-(4-methylpyrimidin-2-yl)imidazole-4-carboxylic acid
CID 63343224
3-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyridine-2-carboxylic acid
CID 61347865
2-(2,2-dimethylmorpholin-4-yl)pyrimidine-4-carboxylic acid
CID 107553663
2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
CID 104500912
2-bromopyrimidine-4-carboxylic acid
CID 72710417

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine-4-carboxylic acid (CID 107554600) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine-4-carboxylic acid is Cc1nc(C)n(-c2nccc(C(=O)O)n2)n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine-4-carboxylic acid?
The InChIKey is QSMZBEUMPOCESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2/c1-5-11-6(2)14(13-5)9-10-4-3-7(12-9)8(15)16/h3-4H,1-2H3,(H,15,16).
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine-4-carboxylic acid?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine-4-carboxylic acid has a molecular weight of 219.20 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107554600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).