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

C12H14Cl2N4O — CID 83968020

IUPAC2-[4-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCOc1ccc(-n2c(CCl)nnc2CCN)cc1Cl
InChIInChI=1S/C12H14Cl2N4O/c1-19-10-3-2-8(6-9(10)14)18-11(4-5-15)16-17-12(18)7-13/h2-3,6H,4-5,7,15H2,1H3
InChIKeyOZLJBQWQFICIHH-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.17
Rot. Bonds5

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

2-[4-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,2,4-triazol-3-yl]ethanamine (PubChem CID 83968020) has the molecular formula C12H14Cl2N4O and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,2,4-triazol-3-yl]ethanamine
PubChem CID83968020
Molecular FormulaC12H14Cl2N4O
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name2-[4-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCOc1ccc(-n2c(CCl)nnc2CCN)cc1Cl
InChIInChI=1S/C12H14Cl2N4O/c1-19-10-3-2-8(6-9(10)14)18-11(4-5-15)16-17-12(18)7-13/h2-3,6H,4-5,7,15H2,1H3
InChIKeyOZLJBQWQFICIHH-UHFFFAOYSA-N
XLogP2.17
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.17
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

2-[5-(chloromethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethanamine
CID 83968346
1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)benzimidazole
CID 29075973
1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 43660941
[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]methanamine
CID 62737585
6-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79275792
2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]ethanamine
CID 82227998
N-[3-[4-(3-chloro-4-methoxyphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4077023
2-(2-chloroethyl)-1-(3-chloro-4-methoxyphenyl)imidazo[4,5-c]pyridine
CID 79273787
3-(chloromethyl)-4-(2,5-dimethoxyphenyl)-5-ethyl-1,2,4-triazole
CID 83968202
1-(3-chloro-4-methoxyphenyl)-3-(chloromethyl)-5-methylpyrazole
CID 94697073
2-[6-(3-chloro-4-methoxyphenyl)pyridazin-3-yl]ethanamine
CID 82303495
3-[5-(chloromethyl)-4-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propan-1-amine
CID 83967900

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[4-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,2,4-triazol-3-yl]ethanamine (CID 83968020) is 2-[4-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[4-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[4-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,2,4-triazol-3-yl]ethanamine is COc1ccc(-n2c(CCl)nnc2CCN)cc1Cl.
What is the InChIKey of 2-[4-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is OZLJBQWQFICIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4O/c1-19-10-3-2-8(6-9(10)14)18-11(4-5-15)16-17-12(18)7-13/h2-3,6H,4-5,7,15H2,1H3.
What are the key properties of 2-[4-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,2,4-triazol-3-yl]ethanamine?
2-[4-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 301.18 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 83968020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).