2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid

C12H19N3O3 — CID 55107734

IUPAC2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid
SMILESCOCCn1cnnc1C1CCCCC1C(=O)O
InChIInChI=1S/C12H19N3O3/c1-18-7-6-15-8-13-14-11(15)9-4-2-3-5-10(9)12(16)17/h8-10H,2-7H2,1H3,(H,16,17)
InChIKeyNMRGMDIMSJBYIF-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.28
Rot. Bonds5

About 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid

2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 55107734) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid
PubChem CID55107734
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid
SMILESCOCCn1cnnc1C1CCCCC1C(=O)O
InChIInChI=1S/C12H19N3O3/c1-18-7-6-15-8-13-14-11(15)9-4-2-3-5-10(9)12(16)17/h8-10H,2-7H2,1H3,(H,16,17)
InChIKeyNMRGMDIMSJBYIF-UHFFFAOYSA-N
XLogP1.28
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 ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid (CID 55107734) is 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid is COCCn1cnnc1C1CCCCC1C(=O)O.
What is the InChIKey of 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is NMRGMDIMSJBYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-18-7-6-15-8-13-14-11(15)9-4-2-3-5-10(9)12(16)17/h8-10H,2-7H2,1H3,(H,16,17).
What are the key properties of 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid?
2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55107734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).