1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cycloheptane-1-carboxylic acid

C14H18N4O2 — CID 62875183

IUPAC1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nnc3ncccn23)CCCCCC1
InChIInChI=1S/C14H18N4O2/c19-12(20)14(6-3-1-2-4-7-14)10-11-16-17-13-15-8-5-9-18(11)13/h5,8-9H,1-4,6-7,10H2,(H,19,20)
InChIKeySWCNPXZGBXAIQK-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.09
Rot. Bonds3

About 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cycloheptane-1-carboxylic acid

1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cycloheptane-1-carboxylic acid (PubChem CID 62875183) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cycloheptane-1-carboxylic acid
PubChem CID62875183
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nnc3ncccn23)CCCCCC1
InChIInChI=1S/C14H18N4O2/c19-12(20)14(6-3-1-2-4-7-14)10-11-16-17-13-15-8-5-9-18(11)13/h5,8-9H,1-4,6-7,10H2,(H,19,20)
InChIKeySWCNPXZGBXAIQK-UHFFFAOYSA-N
XLogP2.09
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cycloheptane-1-carboxylic acid (CID 62875183) is 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cycloheptane-1-carboxylic acid is O=C(O)C1(Cc2nnc3ncccn23)CCCCCC1.
What is the InChIKey of 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cycloheptane-1-carboxylic acid?
The InChIKey is SWCNPXZGBXAIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c19-12(20)14(6-3-1-2-4-7-14)10-11-16-17-13-15-8-5-9-18(11)13/h5,8-9H,1-4,6-7,10H2,(H,19,20).
What are the key properties of 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cycloheptane-1-carboxylic acid?
1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cycloheptane-1-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 62875183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).