3,6-dimethyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzoic acid

C15H14N4O2 — CID 103431018

IUPAC3,6-dimethyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzoic acid
SMILESCc1cc2nnc(-c3c(C)ccc(C)c3C(=O)O)n2cn1
InChIInChI=1S/C15H14N4O2/c1-8-4-5-9(2)13(15(20)21)12(8)14-18-17-11-6-10(3)16-7-19(11)14/h4-7H,1-3H3,(H,20,21)
InChIKeyKSGWWIJRDRSUNH-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.41
Rot. Bonds2

About 3,6-dimethyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzoic acid

3,6-dimethyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzoic acid (PubChem CID 103431018) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3,6-dimethyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzoic acid.

Molecular Properties

Compound Name3,6-dimethyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzoic acid
PubChem CID103431018
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name3,6-dimethyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzoic acid
SMILESCc1cc2nnc(-c3c(C)ccc(C)c3C(=O)O)n2cn1
InChIInChI=1S/C15H14N4O2/c1-8-4-5-9(2)13(15(20)21)12(8)14-18-17-11-6-10(3)16-7-19(11)14/h4-7H,1-3H3,(H,20,21)
InChIKeyKSGWWIJRDRSUNH-UHFFFAOYSA-N
XLogP2.41
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenol
CID 136980094
4-methyl-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiophen-2-amine
CID 62043030
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,6-dimethylbenzoic acid
CID 103431020
2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)pyridin-3-amine
CID 113447833
2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methylsulfanyl]acetic acid
CID 104571084
2-bromo-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
CID 107813656
[4-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-2-pyridinyl]methanamine
CID 114324856
2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid
CID 103431010
3-methyl-4-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)butanoic acid
CID 62943916
4-methyl-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-1,3-thiazol-2-amine
CID 62793660
2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,6-dimethylbenzoic acid
CID 103431008
2-[3-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenyl]ethanamine
CID 63795658

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzoic acid?
The IUPAC name of 3,6-dimethyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzoic acid (CID 103431018) is 3,6-dimethyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzoic acid.
What is the SMILES notation for 3,6-dimethyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzoic acid?
The canonical SMILES for 3,6-dimethyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzoic acid is Cc1cc2nnc(-c3c(C)ccc(C)c3C(=O)O)n2cn1.
What is the InChIKey of 3,6-dimethyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzoic acid?
The InChIKey is KSGWWIJRDRSUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-8-4-5-9(2)13(15(20)21)12(8)14-18-17-11-6-10(3)16-7-19(11)14/h4-7H,1-3H3,(H,20,21).
What are the key properties of 3,6-dimethyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzoic acid?
3,6-dimethyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzoic acid is sourced from PubChem (CID 103431018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).