1-[2-(2,4-dichlorophenoxy)ethyl]-5-propan-2-yltriazol-4-amine

C13H16Cl2N4O — CID 79542744

IUPAC1-[2-(2,4-dichlorophenoxy)ethyl]-5-propan-2-yltriazol-4-amine
SMILESCC(C)c1c(N)nnn1CCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2N4O/c1-8(2)12-13(16)17-18-19(12)5-6-20-11-4-3-9(14)7-10(11)15/h3-4,7-8H,5-6,16H2,1-2H3
InChIKeyDDAUCZBUCBEJKZ-UHFFFAOYSA-N
MW315.20 g/mol
LogP3.37
Rot. Bonds5

About 1-[2-(2,4-dichlorophenoxy)ethyl]-5-propan-2-yltriazol-4-amine

1-[2-(2,4-dichlorophenoxy)ethyl]-5-propan-2-yltriazol-4-amine (PubChem CID 79542744) has the molecular formula C13H16Cl2N4O and a molecular weight of 315.20 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenoxy)ethyl]-5-propan-2-yltriazol-4-amine.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenoxy)ethyl]-5-propan-2-yltriazol-4-amine
PubChem CID79542744
Molecular FormulaC13H16Cl2N4O
Molecular Weight315.20 g/mol
Exact Mass314.07
IUPAC Name1-[2-(2,4-dichlorophenoxy)ethyl]-5-propan-2-yltriazol-4-amine
SMILESCC(C)c1c(N)nnn1CCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2N4O/c1-8(2)12-13(16)17-18-19(12)5-6-20-11-4-3-9(14)7-10(11)15/h3-4,7-8H,5-6,16H2,1-2H3
InChIKeyDDAUCZBUCBEJKZ-UHFFFAOYSA-N
XLogP3.37
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-chlorophenoxy)ethyl]-5-propan-2-yltriazol-4-amine
CID 79542152
1-[1-[2-(2,4-dichlorophenoxy)ethyl]triazol-4-yl]ethanol
CID 81444223
1-[2-(2-chlorophenoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62061098
1-[1-[2-(2,4-dichlorophenoxy)ethyl]triazol-4-yl]butan-1-amine
CID 106229546
1-[2-(2-chloro-4-fluorophenoxy)ethyl]-5-methyltetrazole
CID 75439501
1-[2-(2,4-dichlorophenoxy)ethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7652287
1-[3-(2,4-dichlorophenoxy)propyl]pyrazol-3-amine
CID 63310933
2-[2-(2,4-dichlorophenoxy)ethoxy]aniline
CID 39418958
2-[3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65294256
2-(2,4-dichlorophenoxy)ethyl N'-[(2S)-butan-2-yl]carbamimidothioate
CID 8775084
6-(2,4-dichlorophenoxy)hexan-1-amine
CID 21467390
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-5-tert-butyltetrazole
CID 55921635

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenoxy)ethyl]-5-propan-2-yltriazol-4-amine?
The IUPAC name of 1-[2-(2,4-dichlorophenoxy)ethyl]-5-propan-2-yltriazol-4-amine (CID 79542744) is 1-[2-(2,4-dichlorophenoxy)ethyl]-5-propan-2-yltriazol-4-amine.
What is the SMILES notation for 1-[2-(2,4-dichlorophenoxy)ethyl]-5-propan-2-yltriazol-4-amine?
The canonical SMILES for 1-[2-(2,4-dichlorophenoxy)ethyl]-5-propan-2-yltriazol-4-amine is CC(C)c1c(N)nnn1CCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[2-(2,4-dichlorophenoxy)ethyl]-5-propan-2-yltriazol-4-amine?
The InChIKey is DDAUCZBUCBEJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4O/c1-8(2)12-13(16)17-18-19(12)5-6-20-11-4-3-9(14)7-10(11)15/h3-4,7-8H,5-6,16H2,1-2H3.
What are the key properties of 1-[2-(2,4-dichlorophenoxy)ethyl]-5-propan-2-yltriazol-4-amine?
1-[2-(2,4-dichlorophenoxy)ethyl]-5-propan-2-yltriazol-4-amine has a molecular weight of 315.20 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenoxy)ethyl]-5-propan-2-yltriazol-4-amine is sourced from PubChem (CID 79542744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).