5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-amine

C14H19ClN4O — CID 79542486

IUPAC5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-amine
SMILESCC(C)(C)c1c(N)nnn1CCOc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN4O/c1-14(2,3)12-13(16)17-18-19(12)8-9-20-11-6-4-10(15)5-7-11/h4-7H,8-9,16H2,1-3H3
InChIKeyMBOFLNNMCZJOIV-UHFFFAOYSA-N
MW294.79 g/mol
LogP2.89
Rot. Bonds4

About 5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-amine

5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-amine (PubChem CID 79542486) has the molecular formula C14H19ClN4O and a molecular weight of 294.79 g/mol. Its IUPAC name is 5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-amine.

Molecular Properties

Compound Name5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-amine
PubChem CID79542486
Molecular FormulaC14H19ClN4O
Molecular Weight294.79 g/mol
Exact Mass294.12
IUPAC Name5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-amine
SMILESCC(C)(C)c1c(N)nnn1CCOc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN4O/c1-14(2,3)12-13(16)17-18-19(12)8-9-20-11-6-4-10(15)5-7-11/h4-7H,8-9,16H2,1-3H3
InChIKeyMBOFLNNMCZJOIV-UHFFFAOYSA-N
XLogP2.89
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-amine?
The IUPAC name of 5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-amine (CID 79542486) is 5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-amine.
What is the SMILES notation for 5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-amine?
The canonical SMILES for 5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-amine is CC(C)(C)c1c(N)nnn1CCOc1ccc(Cl)cc1.
What is the InChIKey of 5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-amine?
The InChIKey is MBOFLNNMCZJOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O/c1-14(2,3)12-13(16)17-18-19(12)8-9-20-11-6-4-10(15)5-7-11/h4-7H,8-9,16H2,1-3H3.
What are the key properties of 5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-amine?
5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-amine has a molecular weight of 294.79 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-amine is sourced from PubChem (CID 79542486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).