5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxylic acid

C8H7N5O2 — CID 130494013

IUPAC5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxylic acid
SMILESCc1cnc(-c2ncn[nH]2)nc1C(=O)O
InChIInChI=1S/C8H7N5O2/c1-4-2-9-6(7-10-3-11-13-7)12-5(4)8(14)15/h2-3H,1H3,(H,14,15)(H,10,11,13)
InChIKeyZPGFGRHHAXIOIF-UHFFFAOYSA-N
MW205.18 g/mol
LogP0.27
Rot. Bonds2

About 5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxylic acid

5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxylic acid (PubChem CID 130494013) has the molecular formula C8H7N5O2 and a molecular weight of 205.18 g/mol. Its IUPAC name is 5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxylic acid
PubChem CID130494013
Molecular FormulaC8H7N5O2
Molecular Weight205.18 g/mol
Exact Mass205.06
IUPAC Name5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxylic acid
SMILESCc1cnc(-c2ncn[nH]2)nc1C(=O)O
InChIInChI=1S/C8H7N5O2/c1-4-2-9-6(7-10-3-11-13-7)12-5(4)8(14)15/h2-3H,1H3,(H,14,15)(H,10,11,13)
InChIKeyZPGFGRHHAXIOIF-UHFFFAOYSA-N
XLogP0.27
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxylic acid (CID 130494013) is 5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxylic acid is Cc1cnc(-c2ncn[nH]2)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxylic acid?
The InChIKey is ZPGFGRHHAXIOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O2/c1-4-2-9-6(7-10-3-11-13-7)12-5(4)8(14)15/h2-3H,1H3,(H,14,15)(H,10,11,13).
What are the key properties of 5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxylic acid?
5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxylic acid has a molecular weight of 205.18 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 130494013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).