4-(2-methylpropyl)-1-[2-[[4-(propoxymethyl)cyclohexyl]methoxy]ethyl]triazole

C19H35N3O2 — CID 118041107

IUPAC4-(2-methylpropyl)-1-[2-[[4-(propoxymethyl)cyclohexyl]methoxy]ethyl]triazole
SMILESCCCOCC1CCC(COCCn2cc(CC(C)C)nn2)CC1
InChIInChI=1S/C19H35N3O2/c1-4-10-23-14-17-5-7-18(8-6-17)15-24-11-9-22-13-19(20-21-22)12-16(2)3/h13,16-18H,4-12,14-15H2,1-3H3
InChIKeyNOKNMMWQOVZFOU-UHFFFAOYSA-N
MW337.51 g/mol
LogP3.73
Rot. Bonds11

About 4-(2-methylpropyl)-1-[2-[[4-(propoxymethyl)cyclohexyl]methoxy]ethyl]triazole

4-(2-methylpropyl)-1-[2-[[4-(propoxymethyl)cyclohexyl]methoxy]ethyl]triazole (PubChem CID 118041107) has the molecular formula C19H35N3O2 and a molecular weight of 337.51 g/mol. Its IUPAC name is 4-(2-methylpropyl)-1-[2-[[4-(propoxymethyl)cyclohexyl]methoxy]ethyl]triazole.

Molecular Properties

Compound Name4-(2-methylpropyl)-1-[2-[[4-(propoxymethyl)cyclohexyl]methoxy]ethyl]triazole
PubChem CID118041107
Molecular FormulaC19H35N3O2
Molecular Weight337.51 g/mol
Exact Mass337.27
IUPAC Name4-(2-methylpropyl)-1-[2-[[4-(propoxymethyl)cyclohexyl]methoxy]ethyl]triazole
SMILESCCCOCC1CCC(COCCn2cc(CC(C)C)nn2)CC1
InChIInChI=1S/C19H35N3O2/c1-4-10-23-14-17-5-7-18(8-6-17)15-24-11-9-22-13-19(20-21-22)12-16(2)3/h13,16-18H,4-12,14-15H2,1-3H3
InChIKeyNOKNMMWQOVZFOU-UHFFFAOYSA-N
XLogP3.73
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-1-[2-[[4-(propoxymethyl)cyclohexyl]methoxy]ethyl]triazole?
The IUPAC name of 4-(2-methylpropyl)-1-[2-[[4-(propoxymethyl)cyclohexyl]methoxy]ethyl]triazole (CID 118041107) is 4-(2-methylpropyl)-1-[2-[[4-(propoxymethyl)cyclohexyl]methoxy]ethyl]triazole.
What is the SMILES notation for 4-(2-methylpropyl)-1-[2-[[4-(propoxymethyl)cyclohexyl]methoxy]ethyl]triazole?
The canonical SMILES for 4-(2-methylpropyl)-1-[2-[[4-(propoxymethyl)cyclohexyl]methoxy]ethyl]triazole is CCCOCC1CCC(COCCn2cc(CC(C)C)nn2)CC1.
What is the InChIKey of 4-(2-methylpropyl)-1-[2-[[4-(propoxymethyl)cyclohexyl]methoxy]ethyl]triazole?
The InChIKey is NOKNMMWQOVZFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O2/c1-4-10-23-14-17-5-7-18(8-6-17)15-24-11-9-22-13-19(20-21-22)12-16(2)3/h13,16-18H,4-12,14-15H2,1-3H3.
What are the key properties of 4-(2-methylpropyl)-1-[2-[[4-(propoxymethyl)cyclohexyl]methoxy]ethyl]triazole?
4-(2-methylpropyl)-1-[2-[[4-(propoxymethyl)cyclohexyl]methoxy]ethyl]triazole has a molecular weight of 337.51 g/mol, XLogP of 3.73, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-1-[2-[[4-(propoxymethyl)cyclohexyl]methoxy]ethyl]triazole is sourced from PubChem (CID 118041107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).