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

C13H16N4O2 — CID 62874012

IUPAC1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclopentane-1-carboxylic acid
SMILESCc1cc2nnc(CC3(C(=O)O)CCCC3)n2cn1
InChIInChI=1S/C13H16N4O2/c1-9-6-10-15-16-11(17(10)8-14-9)7-13(12(18)19)4-2-3-5-13/h6,8H,2-5,7H2,1H3,(H,18,19)
InChIKeyXNVRLMZRPOGQJO-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.62
Rot. Bonds3

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

1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 62874012) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclopentane-1-carboxylic acid
PubChem CID62874012
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclopentane-1-carboxylic acid
SMILESCc1cc2nnc(CC3(C(=O)O)CCCC3)n2cn1
InChIInChI=1S/C13H16N4O2/c1-9-6-10-15-16-11(17(10)8-14-9)7-13(12(18)19)4-2-3-5-13/h6,8H,2-5,7H2,1H3,(H,18,19)
InChIKeyXNVRLMZRPOGQJO-UHFFFAOYSA-N
XLogP1.62
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclopentane-1-carboxylic acid (CID 62874012) is 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclopentane-1-carboxylic acid is Cc1cc2nnc(CC3(C(=O)O)CCCC3)n2cn1.
What is the InChIKey of 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is XNVRLMZRPOGQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9-6-10-15-16-11(17(10)8-14-9)7-13(12(18)19)4-2-3-5-13/h6,8H,2-5,7H2,1H3,(H,18,19).
What are the key properties of 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclopentane-1-carboxylic acid?
1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 260.30 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 62874012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).