3-chloro-4-(2-cyclohexyloxyethyl)-5-propyl-1,2,4-triazole

C13H22ClN3O — CID 55259353

IUPAC3-chloro-4-(2-cyclohexyloxyethyl)-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1CCOC1CCCCC1
InChIInChI=1S/C13H22ClN3O/c1-2-6-12-15-16-13(14)17(12)9-10-18-11-7-4-3-5-8-11/h11H,2-10H2,1H3
InChIKeyCMVFXDIQMKVOEY-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.23
Rot. Bonds6

About 3-chloro-4-(2-cyclohexyloxyethyl)-5-propyl-1,2,4-triazole

3-chloro-4-(2-cyclohexyloxyethyl)-5-propyl-1,2,4-triazole (PubChem CID 55259353) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 3-chloro-4-(2-cyclohexyloxyethyl)-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(2-cyclohexyloxyethyl)-5-propyl-1,2,4-triazole
PubChem CID55259353
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name3-chloro-4-(2-cyclohexyloxyethyl)-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1CCOC1CCCCC1
InChIInChI=1S/C13H22ClN3O/c1-2-6-12-15-16-13(14)17(12)9-10-18-11-7-4-3-5-8-11/h11H,2-10H2,1H3
InChIKeyCMVFXDIQMKVOEY-UHFFFAOYSA-N
XLogP3.23
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-cyclohexyloxyethyl)-5-propyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(2-cyclohexyloxyethyl)-5-propyl-1,2,4-triazole (CID 55259353) is 3-chloro-4-(2-cyclohexyloxyethyl)-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(2-cyclohexyloxyethyl)-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(2-cyclohexyloxyethyl)-5-propyl-1,2,4-triazole is CCCc1nnc(Cl)n1CCOC1CCCCC1.
What is the InChIKey of 3-chloro-4-(2-cyclohexyloxyethyl)-5-propyl-1,2,4-triazole?
The InChIKey is CMVFXDIQMKVOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-2-6-12-15-16-13(14)17(12)9-10-18-11-7-4-3-5-8-11/h11H,2-10H2,1H3.
What are the key properties of 3-chloro-4-(2-cyclohexyloxyethyl)-5-propyl-1,2,4-triazole?
3-chloro-4-(2-cyclohexyloxyethyl)-5-propyl-1,2,4-triazole has a molecular weight of 271.79 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-cyclohexyloxyethyl)-5-propyl-1,2,4-triazole is sourced from PubChem (CID 55259353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).