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

C13H18N4O2 — CID 62874013

IUPAC2,3-dimethyl-2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]butanoic acid
SMILESCc1cc2nnc(CC(C)(C(=O)O)C(C)C)n2cn1
InChIInChI=1S/C13H18N4O2/c1-8(2)13(4,12(18)19)6-11-16-15-10-5-9(3)14-7-17(10)11/h5,7-8H,6H2,1-4H3,(H,18,19)
InChIKeyMJCCEXYXIYVJDR-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.72
Rot. Bonds4

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

2,3-dimethyl-2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]butanoic acid (PubChem CID 62874013) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2,3-dimethyl-2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]butanoic acid
PubChem CID62874013
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2,3-dimethyl-2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]butanoic acid
SMILESCc1cc2nnc(CC(C)(C(=O)O)C(C)C)n2cn1
InChIInChI=1S/C13H18N4O2/c1-8(2)13(4,12(18)19)6-11-16-15-10-5-9(3)14-7-17(10)11/h5,7-8H,6H2,1-4H3,(H,18,19)
InChIKeyMJCCEXYXIYVJDR-UHFFFAOYSA-N
XLogP1.72
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]butanoic acid?
The IUPAC name of 2,3-dimethyl-2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]butanoic acid (CID 62874013) is 2,3-dimethyl-2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]butanoic acid.
What is the SMILES notation for 2,3-dimethyl-2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]butanoic acid?
The canonical SMILES for 2,3-dimethyl-2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]butanoic acid is Cc1cc2nnc(CC(C)(C(=O)O)C(C)C)n2cn1.
What is the InChIKey of 2,3-dimethyl-2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]butanoic acid?
The InChIKey is MJCCEXYXIYVJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-8(2)13(4,12(18)19)6-11-16-15-10-5-9(3)14-7-17(10)11/h5,7-8H,6H2,1-4H3,(H,18,19).
What are the key properties of 2,3-dimethyl-2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]butanoic acid?
2,3-dimethyl-2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]butanoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]butanoic acid is sourced from PubChem (CID 62874013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).