N-[[1-(2-chloro-5-iodophenyl)triazol-4-yl]methyl]ethanamine

C11H12ClIN4 — CID 114261207

IUPACN-[[1-(2-chloro-5-iodophenyl)triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(-c2cc(I)ccc2Cl)nn1
InChIInChI=1S/C11H12ClIN4/c1-2-14-6-9-7-17(16-15-9)11-5-8(13)3-4-10(11)12/h3-5,7,14H,2,6H2,1H3
InChIKeyOQKTURZNRUTRDK-UHFFFAOYSA-N
MW362.60 g/mol
LogP2.63
Rot. Bonds4

About N-[[1-(2-chloro-5-iodophenyl)triazol-4-yl]methyl]ethanamine

N-[[1-(2-chloro-5-iodophenyl)triazol-4-yl]methyl]ethanamine (PubChem CID 114261207) has the molecular formula C11H12ClIN4 and a molecular weight of 362.60 g/mol. Its IUPAC name is N-[[1-(2-chloro-5-iodophenyl)triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(2-chloro-5-iodophenyl)triazol-4-yl]methyl]ethanamine
PubChem CID114261207
Molecular FormulaC11H12ClIN4
Molecular Weight362.60 g/mol
Exact Mass361.98
IUPAC NameN-[[1-(2-chloro-5-iodophenyl)triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(-c2cc(I)ccc2Cl)nn1
InChIInChI=1S/C11H12ClIN4/c1-2-14-6-9-7-17(16-15-9)11-5-8(13)3-4-10(11)12/h3-5,7,14H,2,6H2,1H3
InChIKeyOQKTURZNRUTRDK-UHFFFAOYSA-N
XLogP2.63
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.60
LogP ≤ 52.63
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
N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]ethanamine
CID 66207281
N-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66205876
N-[[1-(5-chloroquinolin-8-yl)triazol-4-yl]methyl]ethanamine
CID 116785439
1-(2-chloro-5-iodophenyl)triazol-4-amine
CID 130499667
1-[1-(2-chloro-5-fluorophenyl)triazol-4-yl]-N-methylmethanamine
CID 107531115
N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine
CID 66205063
1-(2-bromo-5-iodophenyl)-4-(chloromethyl)triazole
CID 130499578
N-[(2-chloro-5-iodophenyl)methyl]ethanamine
CID 69098832
N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66204275
2-[1-(2-chloro-4-iodophenyl)triazol-4-yl]ethanamine
CID 107607856
N-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66206892

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloro-5-iodophenyl)triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(2-chloro-5-iodophenyl)triazol-4-yl]methyl]ethanamine (CID 114261207) is N-[[1-(2-chloro-5-iodophenyl)triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(2-chloro-5-iodophenyl)triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(2-chloro-5-iodophenyl)triazol-4-yl]methyl]ethanamine is CCNCc1cn(-c2cc(I)ccc2Cl)nn1.
What is the InChIKey of N-[[1-(2-chloro-5-iodophenyl)triazol-4-yl]methyl]ethanamine?
The InChIKey is OQKTURZNRUTRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClIN4/c1-2-14-6-9-7-17(16-15-9)11-5-8(13)3-4-10(11)12/h3-5,7,14H,2,6H2,1H3.
What are the key properties of N-[[1-(2-chloro-5-iodophenyl)triazol-4-yl]methyl]ethanamine?
N-[[1-(2-chloro-5-iodophenyl)triazol-4-yl]methyl]ethanamine has a molecular weight of 362.60 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloro-5-iodophenyl)triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 114261207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).