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

C11H14N4O2 — CID 62943916

IUPAC3-methyl-4-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)butanoic acid
SMILESCc1cc2nnc(CC(C)CC(=O)O)n2cn1
InChIInChI=1S/C11H14N4O2/c1-7(4-11(16)17)3-9-13-14-10-5-8(2)12-6-15(9)10/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyKSMDDNFHBAYLBD-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.09
Rot. Bonds4

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

3-methyl-4-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)butanoic acid (PubChem CID 62943916) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 3-methyl-4-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)butanoic acid
PubChem CID62943916
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name3-methyl-4-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)butanoic acid
SMILESCc1cc2nnc(CC(C)CC(=O)O)n2cn1
InChIInChI=1S/C11H14N4O2/c1-7(4-11(16)17)3-9-13-14-10-5-8(2)12-6-15(9)10/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyKSMDDNFHBAYLBD-UHFFFAOYSA-N
XLogP1.09
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7-Methyl-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperidine-3-carboxylic acid
CID 6625775
1-(5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxylic acid
CID 43419806
3-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 84806135
2-Methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 84810029
3-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]butanoic acid
CID 84810030
1-(5-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxylic acid
CID 97619301
(3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
CID 97619302
(3R)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
CID 97619303
1-(5-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxylic acid
CID 102549107
5-Methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
CID 122106764
methyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
CID 133326594
1-(5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxylic acid
CID 43419814

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)butanoic acid?
The IUPAC name of 3-methyl-4-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)butanoic acid (CID 62943916) is 3-methyl-4-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)butanoic acid.
What is the SMILES notation for 3-methyl-4-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)butanoic acid?
The canonical SMILES for 3-methyl-4-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)butanoic acid is Cc1cc2nnc(CC(C)CC(=O)O)n2cn1.
What is the InChIKey of 3-methyl-4-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)butanoic acid?
The InChIKey is KSMDDNFHBAYLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-7(4-11(16)17)3-9-13-14-10-5-8(2)12-6-15(9)10/h5-7H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-4-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)butanoic acid?
3-methyl-4-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)butanoic acid has a molecular weight of 234.26 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)butanoic acid is sourced from PubChem (CID 62943916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).