4-butyl-1-(2,2-diethoxyethyl)triazole

C12H23N3O2 — CID 134693317

IUPAC4-butyl-1-(2,2-diethoxyethyl)triazole
SMILESCCCCc1cn(CC(OCC)OCC)nn1
InChIInChI=1S/C12H23N3O2/c1-4-7-8-11-9-15(14-13-11)10-12(16-5-2)17-6-3/h9,12H,4-8,10H2,1-3H3
InChIKeyFOUVSFJHTBCJAG-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.02
Rot. Bonds9

About 4-butyl-1-(2,2-diethoxyethyl)triazole

4-butyl-1-(2,2-diethoxyethyl)triazole (PubChem CID 134693317) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-butyl-1-(2,2-diethoxyethyl)triazole.

Molecular Properties

Compound Name4-butyl-1-(2,2-diethoxyethyl)triazole
PubChem CID134693317
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name4-butyl-1-(2,2-diethoxyethyl)triazole
SMILESCCCCc1cn(CC(OCC)OCC)nn1
InChIInChI=1S/C12H23N3O2/c1-4-7-8-11-9-15(14-13-11)10-12(16-5-2)17-6-3/h9,12H,4-8,10H2,1-3H3
InChIKeyFOUVSFJHTBCJAG-UHFFFAOYSA-N
XLogP2.02
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-octyltriazol-1-yl)acetate
CID 71590881
Ethyl 2-(4-decyltriazol-1-yl)acetate
CID 129909190
Ethyl 2-(4-propyltriazol-1-yl)acetate
CID 71590833
Ethyl 2-(4-dodecyltriazol-1-yl)acetate
CID 70684401
Ethyl 2-(4-pentyltriazol-1-yl)acetate
CID 70696952
Ethyl 2-(4-tridecyltriazol-1-yl)acetate
CID 129909225
Ethyl 2-(4-pentadecyltriazol-1-yl)acetate
CID 129909226
Ethyl 2-(4-butyl-1H-1,2,3-triazol-1-yl)acetate
CID 49835970
2-[1-(2,2-diethoxyethyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
CID 50988016
2-(4-Butyl-1h-1,2,3-triazol-1-yl)ethane-1,1-diol
CID 134693282
4-Butyl-1-[(3,3-dimethyloxiran-2-yl)methyl]triazole
CID 135041466
2-(4-Propyltriazol-1-yl)ethyl sulfite
CID 139211395

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(2,2-diethoxyethyl)triazole?
The IUPAC name of 4-butyl-1-(2,2-diethoxyethyl)triazole (CID 134693317) is 4-butyl-1-(2,2-diethoxyethyl)triazole.
What is the SMILES notation for 4-butyl-1-(2,2-diethoxyethyl)triazole?
The canonical SMILES for 4-butyl-1-(2,2-diethoxyethyl)triazole is CCCCc1cn(CC(OCC)OCC)nn1.
What is the InChIKey of 4-butyl-1-(2,2-diethoxyethyl)triazole?
The InChIKey is FOUVSFJHTBCJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-4-7-8-11-9-15(14-13-11)10-12(16-5-2)17-6-3/h9,12H,4-8,10H2,1-3H3.
What are the key properties of 4-butyl-1-(2,2-diethoxyethyl)triazole?
4-butyl-1-(2,2-diethoxyethyl)triazole has a molecular weight of 241.33 g/mol, XLogP of 2.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(2,2-diethoxyethyl)triazole is sourced from PubChem (CID 134693317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).