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

C12H19N3O3 — CID 55111659

IUPAC2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methoxy]acetic acid
SMILESCn1nc(C2CCCCC2)nc1COCC(=O)O
InChIInChI=1S/C12H19N3O3/c1-15-10(7-18-8-11(16)17)13-12(14-15)9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,16,17)
InChIKeyNVFABUQWTQVAOR-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.46
Rot. Bonds5

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

2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methoxy]acetic acid (PubChem CID 55111659) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methoxy]acetic acid.

Molecular Properties

Compound Name2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methoxy]acetic acid
PubChem CID55111659
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methoxy]acetic acid
SMILESCn1nc(C2CCCCC2)nc1COCC(=O)O
InChIInChI=1S/C12H19N3O3/c1-15-10(7-18-8-11(16)17)13-12(14-15)9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,16,17)
InChIKeyNVFABUQWTQVAOR-UHFFFAOYSA-N
XLogP1.46
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methoxy]acetic acid?
The IUPAC name of 2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methoxy]acetic acid (CID 55111659) is 2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methoxy]acetic acid.
What is the SMILES notation for 2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methoxy]acetic acid?
The canonical SMILES for 2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methoxy]acetic acid is Cn1nc(C2CCCCC2)nc1COCC(=O)O.
What is the InChIKey of 2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methoxy]acetic acid?
The InChIKey is NVFABUQWTQVAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-15-10(7-18-8-11(16)17)13-12(14-15)9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,16,17).
What are the key properties of 2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methoxy]acetic acid?
2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methoxy]acetic acid has a molecular weight of 253.30 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methoxy]acetic acid is sourced from PubChem (CID 55111659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).