2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexyl]acetic acid

C14H18N4O2 — CID 62875350

IUPAC2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexyl]acetic acid
SMILESO=C(O)CC1(Cc2nnc3ncccn23)CCCCC1
InChIInChI=1S/C14H18N4O2/c19-12(20)10-14(5-2-1-3-6-14)9-11-16-17-13-15-7-4-8-18(11)13/h4,7-8H,1-3,5-6,9-10H2,(H,19,20)
InChIKeyOFNCHSZQUVKQLM-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.09
Rot. Bonds4

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

2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexyl]acetic acid (PubChem CID 62875350) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexyl]acetic acid
PubChem CID62875350
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexyl]acetic acid
SMILESO=C(O)CC1(Cc2nnc3ncccn23)CCCCC1
InChIInChI=1S/C14H18N4O2/c19-12(20)10-14(5-2-1-3-6-14)9-11-16-17-13-15-7-4-8-18(11)13/h4,7-8H,1-3,5-6,9-10H2,(H,19,20)
InChIKeyOFNCHSZQUVKQLM-UHFFFAOYSA-N
XLogP2.09
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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 2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexyl]acetic acid?
The IUPAC name of 2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexyl]acetic acid (CID 62875350) is 2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexyl]acetic acid is O=C(O)CC1(Cc2nnc3ncccn23)CCCCC1.
What is the InChIKey of 2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexyl]acetic acid?
The InChIKey is OFNCHSZQUVKQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c19-12(20)10-14(5-2-1-3-6-14)9-11-16-17-13-15-7-4-8-18(11)13/h4,7-8H,1-3,5-6,9-10H2,(H,19,20).
What are the key properties of 2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexyl]acetic acid?
2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexyl]acetic acid has a molecular weight of 274.32 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexyl]acetic acid is sourced from PubChem (CID 62875350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).