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

C11H12Cl2N4 — CID 83968346

IUPAC2-[5-(chloromethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethanamine
SMILESNCCc1nnc(CCl)n1-c1ccc(Cl)cc1
InChIInChI=1S/C11H12Cl2N4/c12-7-11-16-15-10(5-6-14)17(11)9-3-1-8(13)2-4-9/h1-4H,5-7,14H2
InChIKeyNLZBHOMAEJDLGM-UHFFFAOYSA-N
MW271.15 g/mol
LogP2.16
Rot. Bonds4

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

2-[5-(chloromethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethanamine (PubChem CID 83968346) has the molecular formula C11H12Cl2N4 and a molecular weight of 271.15 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(chloromethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethanamine
PubChem CID83968346
Molecular FormulaC11H12Cl2N4
Molecular Weight271.15 g/mol
Exact Mass270.04
IUPAC Name2-[5-(chloromethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethanamine
SMILESNCCc1nnc(CCl)n1-c1ccc(Cl)cc1
InChIInChI=1S/C11H12Cl2N4/c12-7-11-16-15-10(5-6-14)17(11)9-3-1-8(13)2-4-9/h1-4H,5-7,14H2
InChIKeyNLZBHOMAEJDLGM-UHFFFAOYSA-N
XLogP2.16
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,2,4-triazol-3-yl]ethanamine
CID 83968020
4-[3-(3-aminopropyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]benzoic acid
CID 83968285
3-[5-(chloromethyl)-4-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propan-1-amine
CID 83967900
2-[1-(4-chlorophenyl)-5-methylimidazol-2-yl]ethanamine
CID 83896915
3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole
CID 83968299
3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 83968302
3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole
CID 114754349
3-chloro-4-(4-chlorophenyl)-5-ethyl-1,2,4-triazole
CID 63384967
2-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 82058702
2-[4-(4-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine
CID 23737837
3-(chloromethyl)-4-(4-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazole
CID 83968033
3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115397296

Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[5-(chloromethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethanamine (CID 83968346) is 2-[5-(chloromethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-(chloromethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[5-(chloromethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethanamine is NCCc1nnc(CCl)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-(chloromethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is NLZBHOMAEJDLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N4/c12-7-11-16-15-10(5-6-14)17(11)9-3-1-8(13)2-4-9/h1-4H,5-7,14H2.
What are the key properties of 2-[5-(chloromethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethanamine?
2-[5-(chloromethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 271.15 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 83968346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).