5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid

C11H19N3O3 — CID 102643299

IUPAC5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid
SMILESCCCC(C)Cn1nnc(C(=O)O)c1COC
InChIInChI=1S/C11H19N3O3/c1-4-5-8(2)6-14-9(7-17-3)10(11(15)16)12-13-14/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyXJBFFXTYPZJCMF-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.56
Rot. Bonds7

About 5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid

5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid (PubChem CID 102643299) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid
PubChem CID102643299
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid
SMILESCCCC(C)Cn1nnc(C(=O)O)c1COC
InChIInChI=1S/C11H19N3O3/c1-4-5-8(2)6-14-9(7-17-3)10(11(15)16)12-13-14/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyXJBFFXTYPZJCMF-UHFFFAOYSA-N
XLogP1.56
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid (CID 102643299) is 5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid is CCCC(C)Cn1nnc(C(=O)O)c1COC.
What is the InChIKey of 5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid?
The InChIKey is XJBFFXTYPZJCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-4-5-8(2)6-14-9(7-17-3)10(11(15)16)12-13-14/h8H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid?
5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102643299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).