1-[5-(chloromethyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine

C13H17ClN4O — CID 83967947

IUPAC1-[5-(chloromethyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCCOc1ccc(-n2c(CCl)nnc2C(C)N)cc1
InChIInChI=1S/C13H17ClN4O/c1-3-19-11-6-4-10(5-7-11)18-12(8-14)16-17-13(18)9(2)15/h4-7,9H,3,8,15H2,1-2H3
InChIKeyXCYZWQJUADDEIX-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.42
Rot. Bonds5

About 1-[5-(chloromethyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine

1-[5-(chloromethyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine (PubChem CID 83967947) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[5-(chloromethyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine
PubChem CID83967947
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name1-[5-(chloromethyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCCOc1ccc(-n2c(CCl)nnc2C(C)N)cc1
InChIInChI=1S/C13H17ClN4O/c1-3-19-11-6-4-10(5-7-11)18-12(8-14)16-17-13(18)9(2)15/h4-7,9H,3,8,15H2,1-2H3
InChIKeyXCYZWQJUADDEIX-UHFFFAOYSA-N
XLogP2.42
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(chloromethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethanamine
CID 83967981
3-chloro-4-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole
CID 63384218
2-(chloromethyl)-1-(4-ethoxyphenyl)-7-methylbenzimidazole
CID 115552801
3-chloro-5-propan-2-yl-4-(4-propoxyphenyl)-1,2,4-triazole
CID 63385389
4-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 17370733
4-(1-chloroethyl)-1-(4-ethoxyphenyl)triazole
CID 81444878
4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazole
CID 47003729
3-(4-ethoxyphenyl)-5-methylimidazo[4,5-b]pyridin-2-amine
CID 81138533
6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-(2-methylpropyl)pyrrolo[3,4-d]pyridazine
CID 10065679
[1-(4-ethoxyphenyl)-5-propan-2-yltriazol-4-yl]methanamine
CID 82196030
3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazole
CID 1142987
4-(chloromethyl)-1-(4-ethoxyphenyl)-5-ethylpyrazole
CID 107958672

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-[5-(chloromethyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine (CID 83967947) is 1-[5-(chloromethyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-[5-(chloromethyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-[5-(chloromethyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine is CCOc1ccc(-n2c(CCl)nnc2C(C)N)cc1.
What is the InChIKey of 1-[5-(chloromethyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is XCYZWQJUADDEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-3-19-11-6-4-10(5-7-11)18-12(8-14)16-17-13(18)9(2)15/h4-7,9H,3,8,15H2,1-2H3.
What are the key properties of 1-[5-(chloromethyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine?
1-[5-(chloromethyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 280.76 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 83967947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).