2-[1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid

C13H21N3O2 — CID 62697410

IUPAC2-[1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid
SMILESCc1nc(CC2(CC(=O)O)CCCCC2)n(C)n1
InChIInChI=1S/C13H21N3O2/c1-10-14-11(16(2)15-10)8-13(9-12(17)18)6-4-3-5-7-13/h3-9H2,1-2H3,(H,17,18)
InChIKeyKHBWABUYLHCIPA-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.09
Rot. Bonds4

About 2-[1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid

2-[1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid (PubChem CID 62697410) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid
PubChem CID62697410
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-[1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid
SMILESCc1nc(CC2(CC(=O)O)CCCCC2)n(C)n1
InChIInChI=1S/C13H21N3O2/c1-10-14-11(16(2)15-10)8-13(9-12(17)18)6-4-3-5-7-13/h3-9H2,1-2H3,(H,17,18)
InChIKeyKHBWABUYLHCIPA-UHFFFAOYSA-N
XLogP2.09
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid (CID 62697410) is 2-[1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid is Cc1nc(CC2(CC(=O)O)CCCCC2)n(C)n1.
What is the InChIKey of 2-[1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid?
The InChIKey is KHBWABUYLHCIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10-14-11(16(2)15-10)8-13(9-12(17)18)6-4-3-5-7-13/h3-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid?
2-[1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid has a molecular weight of 251.33 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 62697410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).