4-but-3-en-2-yl-1,5-dicyclohexyltriazole

C18H29N3 — CID 174930356

IUPAC4-but-3-en-2-yl-1,5-dicyclohexyltriazole
SMILESC=CC(C)c1nnn(C2CCCCC2)c1C1CCCCC1
InChIInChI=1S/C18H29N3/c1-3-14(2)17-18(15-10-6-4-7-11-15)21(20-19-17)16-12-8-5-9-13-16/h3,14-16H,1,4-13H2,2H3
InChIKeyUHYPBWLQLKVGEL-UHFFFAOYSA-N
MW287.45 g/mol
LogP5.12
Rot. Bonds4

About 4-but-3-en-2-yl-1,5-dicyclohexyltriazole

4-but-3-en-2-yl-1,5-dicyclohexyltriazole (PubChem CID 174930356) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is 4-but-3-en-2-yl-1,5-dicyclohexyltriazole.

Molecular Properties

Compound Name4-but-3-en-2-yl-1,5-dicyclohexyltriazole
PubChem CID174930356
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name4-but-3-en-2-yl-1,5-dicyclohexyltriazole
SMILESC=CC(C)c1nnn(C2CCCCC2)c1C1CCCCC1
InChIInChI=1S/C18H29N3/c1-3-14(2)17-18(15-10-6-4-7-11-15)21(20-19-17)16-12-8-5-9-13-16/h3,14-16H,1,4-13H2,2H3
InChIKeyUHYPBWLQLKVGEL-UHFFFAOYSA-N
XLogP5.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.45
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole
CID 118696715
4-fluoro-3,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole
CID 145751292
4-fluoro-4-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole
CID 170030426
4-fluoro-4-methyl-1-propan-2-yl-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole
CID 170419647
9-fluoro-9-methyl-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
CID 157236975
9-fluoro-9-methyl-1,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
CID 157746609
3-ethyl-9-fluoro-6,9-dimethyl-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
CID 177999789
4-Tert-butyl-5-(2,2-dimethylpropyl)-1-propan-2-yltriazole
CID 69381460
1,5-Diethyl-4-(2-methylpropyl)triazole
CID 69381515
1-Butyl-5-ethyl-4-(2-methylpropyl)triazole
CID 69381527
5-Butyl-4-(2,2-dimethylpropyl)-1-propan-2-yltriazole
CID 69381653
1-Ethyl-4-(2-methylpropyl)-5-propan-2-yltriazole
CID 69381708

Frequently Asked Questions

What is the IUPAC name of 4-but-3-en-2-yl-1,5-dicyclohexyltriazole?
The IUPAC name of 4-but-3-en-2-yl-1,5-dicyclohexyltriazole (CID 174930356) is 4-but-3-en-2-yl-1,5-dicyclohexyltriazole.
What is the SMILES notation for 4-but-3-en-2-yl-1,5-dicyclohexyltriazole?
The canonical SMILES for 4-but-3-en-2-yl-1,5-dicyclohexyltriazole is C=CC(C)c1nnn(C2CCCCC2)c1C1CCCCC1.
What is the InChIKey of 4-but-3-en-2-yl-1,5-dicyclohexyltriazole?
The InChIKey is UHYPBWLQLKVGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-3-14(2)17-18(15-10-6-4-7-11-15)21(20-19-17)16-12-8-5-9-13-16/h3,14-16H,1,4-13H2,2H3.
What are the key properties of 4-but-3-en-2-yl-1,5-dicyclohexyltriazole?
4-but-3-en-2-yl-1,5-dicyclohexyltriazole has a molecular weight of 287.45 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-en-2-yl-1,5-dicyclohexyltriazole is sourced from PubChem (CID 174930356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).