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

C13H14ClIN4 — CID 107607854

IUPACN-[[1-(2-chloro-4-iodophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine
SMILESClc1cc(I)ccc1-n1cc(CNCC2CC2)nn1
InChIInChI=1S/C13H14ClIN4/c14-12-5-10(15)3-4-13(12)19-8-11(17-18-19)7-16-6-9-1-2-9/h3-5,8-9,16H,1-2,6-7H2
InChIKeyLQJXHBQPGADDLL-UHFFFAOYSA-N
MW388.64 g/mol
LogP3.02
Rot. Bonds5

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

N-[[1-(2-chloro-4-iodophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine (PubChem CID 107607854) has the molecular formula C13H14ClIN4 and a molecular weight of 388.64 g/mol. Its IUPAC name is N-[[1-(2-chloro-4-iodophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine.

Molecular Properties

Compound NameN-[[1-(2-chloro-4-iodophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine
PubChem CID107607854
Molecular FormulaC13H14ClIN4
Molecular Weight388.64 g/mol
Exact Mass388.00
IUPAC NameN-[[1-(2-chloro-4-iodophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine
SMILESClc1cc(I)ccc1-n1cc(CNCC2CC2)nn1
InChIInChI=1S/C13H14ClIN4/c14-12-5-10(15)3-4-13(12)19-8-11(17-18-19)7-16-6-9-1-2-9/h3-5,8-9,16H,1-2,6-7H2
InChIKeyLQJXHBQPGADDLL-UHFFFAOYSA-N
XLogP3.02
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.64
LogP ≤ 53.02
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-5-iodophenyl)triazol-4-yl]methyl]ethanamine
CID 114261207
2-[1-(2-chloro-4-iodophenyl)triazol-4-yl]ethanamine
CID 107607856
N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine
CID 107627287
N-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66206892
N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]ethanamine
CID 66207281
1-(2-bromo-5-iodophenyl)-4-(chloromethyl)triazole
CID 130499578
N-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66206890
N-[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66205277
N-[[1-(5-chloroquinolin-8-yl)triazol-4-yl]methyl]ethanamine
CID 116785439
N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine
CID 66205063
1-(2-bromo-4-iodophenyl)-4-(bromomethyl)triazole
CID 130499582
N-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66205470

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloro-4-iodophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine?
The IUPAC name of N-[[1-(2-chloro-4-iodophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine (CID 107607854) is N-[[1-(2-chloro-4-iodophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine.
What is the SMILES notation for N-[[1-(2-chloro-4-iodophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine?
The canonical SMILES for N-[[1-(2-chloro-4-iodophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine is Clc1cc(I)ccc1-n1cc(CNCC2CC2)nn1.
What is the InChIKey of N-[[1-(2-chloro-4-iodophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine?
The InChIKey is LQJXHBQPGADDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClIN4/c14-12-5-10(15)3-4-13(12)19-8-11(17-18-19)7-16-6-9-1-2-9/h3-5,8-9,16H,1-2,6-7H2.
What are the key properties of N-[[1-(2-chloro-4-iodophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine?
N-[[1-(2-chloro-4-iodophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine has a molecular weight of 388.64 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloro-4-iodophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine is sourced from PubChem (CID 107607854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).