2-[1-(2-chloro-4-iodophenyl)triazol-4-yl]ethanamine

C10H10ClIN4 — CID 107607856

IUPAC2-[1-(2-chloro-4-iodophenyl)triazol-4-yl]ethanamine
SMILESNCCc1cn(-c2ccc(I)cc2Cl)nn1
InChIInChI=1S/C10H10ClIN4/c11-9-5-7(12)1-2-10(9)16-6-8(3-4-13)14-15-16/h1-2,5-6H,3-4,13H2
InChIKeyRPLXGNXVPRGAHW-UHFFFAOYSA-N
MW348.58 g/mol
LogP2.03
Rot. Bonds3

About 2-[1-(2-chloro-4-iodophenyl)triazol-4-yl]ethanamine

2-[1-(2-chloro-4-iodophenyl)triazol-4-yl]ethanamine (PubChem CID 107607856) has the molecular formula C10H10ClIN4 and a molecular weight of 348.58 g/mol. Its IUPAC name is 2-[1-(2-chloro-4-iodophenyl)triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(2-chloro-4-iodophenyl)triazol-4-yl]ethanamine
PubChem CID107607856
Molecular FormulaC10H10ClIN4
Molecular Weight348.58 g/mol
Exact Mass347.96
IUPAC Name2-[1-(2-chloro-4-iodophenyl)triazol-4-yl]ethanamine
SMILESNCCc1cn(-c2ccc(I)cc2Cl)nn1
InChIInChI=1S/C10H10ClIN4/c11-9-5-7(12)1-2-10(9)16-6-8(3-4-13)14-15-16/h1-2,5-6H,3-4,13H2
InChIKeyRPLXGNXVPRGAHW-UHFFFAOYSA-N
XLogP2.03
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(2-chloro-4-iodophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine
CID 107607854
1-(2-bromo-5-iodophenyl)-4-(chloromethyl)triazole
CID 130499578
3-[1-(4-bromo-2-chlorophenyl)triazol-4-yl]propan-1-ol
CID 113374469
2-(1-naphthalen-1-yltriazol-4-yl)ethanamine
CID 116641542
1-(2-bromo-4-iodophenyl)-4-(bromomethyl)triazole
CID 130499582
N-[[1-(2-chloro-5-iodophenyl)triazol-4-yl]methyl]ethanamine
CID 114261207
2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]ethanamine
CID 116641585
1-(2-chloro-5-iodophenyl)triazol-4-amine
CID 130499667
4-(2-bromoethyl)-1-(2,5-dichlorophenyl)triazole
CID 62401728
2-[1-(3,4,5-trifluorophenyl)triazol-4-yl]ethanamine
CID 116641604
5-[1-(2-chloro-4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538550
3-[1-(5-iodo-2-methylphenyl)triazol-4-yl]propanoic acid
CID 114257631

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-4-iodophenyl)triazol-4-yl]ethanamine?
The IUPAC name of 2-[1-(2-chloro-4-iodophenyl)triazol-4-yl]ethanamine (CID 107607856) is 2-[1-(2-chloro-4-iodophenyl)triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-(2-chloro-4-iodophenyl)triazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-(2-chloro-4-iodophenyl)triazol-4-yl]ethanamine is NCCc1cn(-c2ccc(I)cc2Cl)nn1.
What is the InChIKey of 2-[1-(2-chloro-4-iodophenyl)triazol-4-yl]ethanamine?
The InChIKey is RPLXGNXVPRGAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClIN4/c11-9-5-7(12)1-2-10(9)16-6-8(3-4-13)14-15-16/h1-2,5-6H,3-4,13H2.
What are the key properties of 2-[1-(2-chloro-4-iodophenyl)triazol-4-yl]ethanamine?
2-[1-(2-chloro-4-iodophenyl)triazol-4-yl]ethanamine has a molecular weight of 348.58 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-4-iodophenyl)triazol-4-yl]ethanamine is sourced from PubChem (CID 107607856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).