5-(4-butylcyclohexyl)-1-propan-2-yltriazole-4-carbaldehyde

C16H27N3O — CID 82206990

IUPAC5-(4-butylcyclohexyl)-1-propan-2-yltriazole-4-carbaldehyde
SMILESCCCCC1CCC(c2c(C=O)nnn2C(C)C)CC1
InChIInChI=1S/C16H27N3O/c1-4-5-6-13-7-9-14(10-8-13)16-15(11-20)17-18-19(16)12(2)3/h11-14H,4-10H2,1-3H3
InChIKeyZVPUAASFXPUXRU-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.14
Rot. Bonds6

About 5-(4-butylcyclohexyl)-1-propan-2-yltriazole-4-carbaldehyde

5-(4-butylcyclohexyl)-1-propan-2-yltriazole-4-carbaldehyde (PubChem CID 82206990) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 5-(4-butylcyclohexyl)-1-propan-2-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(4-butylcyclohexyl)-1-propan-2-yltriazole-4-carbaldehyde
PubChem CID82206990
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name5-(4-butylcyclohexyl)-1-propan-2-yltriazole-4-carbaldehyde
SMILESCCCCC1CCC(c2c(C=O)nnn2C(C)C)CC1
InChIInChI=1S/C16H27N3O/c1-4-5-6-13-7-9-14(10-8-13)16-15(11-20)17-18-19(16)12(2)3/h11-14H,4-10H2,1-3H3
InChIKeyZVPUAASFXPUXRU-UHFFFAOYSA-N
XLogP4.14
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropyl-1-pentyltriazole-4-carbaldehyde
CID 82205654
5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208228
5-cyclopropyl-3-propan-2-yltriazole-4-carbaldehyde
CID 105438174
1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82206998
5-cyclopropyl-1-(2-ethoxyethyl)triazole-4-carbaldehyde
CID 165441845
1-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde
CID 82200474
5-(2-cyclohexylethyl)-1-heptyltriazole-4-carbaldehyde
CID 82208091
[5-(4-butylcyclohexyl)-1-phenyltriazol-4-yl]methanol
CID 94939880
4-[5-(4-butylcyclohexyl)tetrazol-1-yl]butanenitrile
CID 84759942
1-but-3-en-2-yl-4-butylcyclohexane-1-carboxylic acid
CID 79425782
1-(4-butylcyclohexyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 114975639
2-(4-butylcyclohexyl)ethanol
CID 15085164

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylcyclohexyl)-1-propan-2-yltriazole-4-carbaldehyde?
The IUPAC name of 5-(4-butylcyclohexyl)-1-propan-2-yltriazole-4-carbaldehyde (CID 82206990) is 5-(4-butylcyclohexyl)-1-propan-2-yltriazole-4-carbaldehyde.
What is the SMILES notation for 5-(4-butylcyclohexyl)-1-propan-2-yltriazole-4-carbaldehyde?
The canonical SMILES for 5-(4-butylcyclohexyl)-1-propan-2-yltriazole-4-carbaldehyde is CCCCC1CCC(c2c(C=O)nnn2C(C)C)CC1.
What is the InChIKey of 5-(4-butylcyclohexyl)-1-propan-2-yltriazole-4-carbaldehyde?
The InChIKey is ZVPUAASFXPUXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-5-6-13-7-9-14(10-8-13)16-15(11-20)17-18-19(16)12(2)3/h11-14H,4-10H2,1-3H3.
What are the key properties of 5-(4-butylcyclohexyl)-1-propan-2-yltriazole-4-carbaldehyde?
5-(4-butylcyclohexyl)-1-propan-2-yltriazole-4-carbaldehyde has a molecular weight of 277.41 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylcyclohexyl)-1-propan-2-yltriazole-4-carbaldehyde is sourced from PubChem (CID 82206990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).