benzyl 3-(1-cyclohexyltriazol-4-yl)prop-2-enoate

C18H21N3O2 — CID 174931249

IUPACbenzyl 3-(1-cyclohexyltriazol-4-yl)prop-2-enoate
SMILESO=C(C=Cc1cn(C2CCCCC2)nn1)OCc1ccccc1
InChIInChI=1S/C18H21N3O2/c22-18(23-14-15-7-3-1-4-8-15)12-11-16-13-21(20-19-16)17-9-5-2-6-10-17/h1,3-4,7-8,11-13,17H,2,5-6,9-10,14H2
InChIKeyCVVQAPDXUKSYCH-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.54
Rot. Bonds5

About benzyl 3-(1-cyclohexyltriazol-4-yl)prop-2-enoate

benzyl 3-(1-cyclohexyltriazol-4-yl)prop-2-enoate (PubChem CID 174931249) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is benzyl 3-(1-cyclohexyltriazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Namebenzyl 3-(1-cyclohexyltriazol-4-yl)prop-2-enoate
PubChem CID174931249
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Namebenzyl 3-(1-cyclohexyltriazol-4-yl)prop-2-enoate
SMILESO=C(C=Cc1cn(C2CCCCC2)nn1)OCc1ccccc1
InChIInChI=1S/C18H21N3O2/c22-18(23-14-15-7-3-1-4-8-15)12-11-16-13-21(20-19-16)17-9-5-2-6-10-17/h1,3-4,7-8,11-13,17H,2,5-6,9-10,14H2
InChIKeyCVVQAPDXUKSYCH-UHFFFAOYSA-N
XLogP3.54
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1-cyclohexyltriazol-4-yl)prop-2-enoate?
The IUPAC name of benzyl 3-(1-cyclohexyltriazol-4-yl)prop-2-enoate (CID 174931249) is benzyl 3-(1-cyclohexyltriazol-4-yl)prop-2-enoate.
What is the SMILES notation for benzyl 3-(1-cyclohexyltriazol-4-yl)prop-2-enoate?
The canonical SMILES for benzyl 3-(1-cyclohexyltriazol-4-yl)prop-2-enoate is O=C(C=Cc1cn(C2CCCCC2)nn1)OCc1ccccc1.
What is the InChIKey of benzyl 3-(1-cyclohexyltriazol-4-yl)prop-2-enoate?
The InChIKey is CVVQAPDXUKSYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-18(23-14-15-7-3-1-4-8-15)12-11-16-13-21(20-19-16)17-9-5-2-6-10-17/h1,3-4,7-8,11-13,17H,2,5-6,9-10,14H2.
What are the key properties of benzyl 3-(1-cyclohexyltriazol-4-yl)prop-2-enoate?
benzyl 3-(1-cyclohexyltriazol-4-yl)prop-2-enoate has a molecular weight of 311.38 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1-cyclohexyltriazol-4-yl)prop-2-enoate is sourced from PubChem (CID 174931249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).