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

C12H15ClN4O — CID 83967981

IUPAC1-[5-(chloromethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCOc1ccc(-n2c(CCl)nnc2C(C)N)cc1
InChIInChI=1S/C12H15ClN4O/c1-8(14)12-16-15-11(7-13)17(12)9-3-5-10(18-2)6-4-9/h3-6,8H,7,14H2,1-2H3
InChIKeyROZPNZCJOLGOMI-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.03
Rot. Bonds4

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

1-[5-(chloromethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethanamine (PubChem CID 83967981) has the molecular formula C12H15ClN4O and a molecular weight of 266.73 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[5-(chloromethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethanamine
PubChem CID83967981
Molecular FormulaC12H15ClN4O
Molecular Weight266.73 g/mol
Exact Mass266.09
IUPAC Name1-[5-(chloromethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCOc1ccc(-n2c(CCl)nnc2C(C)N)cc1
InChIInChI=1S/C12H15ClN4O/c1-8(14)12-16-15-11(7-13)17(12)9-3-5-10(18-2)6-4-9/h3-6,8H,7,14H2,1-2H3
InChIKeyROZPNZCJOLGOMI-UHFFFAOYSA-N
XLogP2.03
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.03
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-ethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine
CID 83967947
3-chloro-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole
CID 63383869
3-(chloromethyl)-4-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole
CID 83968081
3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole
CID 115397353
2-(chloromethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole
CID 43660372
2-(chloromethyl)-5-fluoro-1-(4-methoxyphenyl)benzimidazole
CID 43660368
[1-(4-methoxyphenyl)-5-tri(propan-2-yl)silyloxypyrrol-2-yl]oxy-tri(propan-2-yl)silane
CID 15325863
3-(chloromethyl)-4-(4-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazole
CID 83968033
3-(chloromethyl)-4-(2,5-dimethoxyphenyl)-5-ethyl-1,2,4-triazole
CID 83968202
5-bromo-2-(chloromethyl)-6-fluoro-1-(4-methoxyphenyl)benzimidazole
CID 66085948
(2R)-3-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride
CID 154904183
3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole
CID 24718777

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-[5-(chloromethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethanamine (CID 83967981) is 1-[5-(chloromethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-[5-(chloromethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-[5-(chloromethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethanamine is COc1ccc(-n2c(CCl)nnc2C(C)N)cc1.
What is the InChIKey of 1-[5-(chloromethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is ROZPNZCJOLGOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O/c1-8(14)12-16-15-11(7-13)17(12)9-3-5-10(18-2)6-4-9/h3-6,8H,7,14H2,1-2H3.
What are the key properties of 1-[5-(chloromethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethanamine?
1-[5-(chloromethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 266.73 g/mol, XLogP of 2.03, 4 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-methoxyphenyl)-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 83967981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).