N-[(2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine;hydrochloride

C11H14Cl2N4 — CID 115595731

IUPACN-[(2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine;hydrochloride
SMILESCl.Clc1ccccc1CNCCn1cncn1
InChIInChI=1S/C11H13ClN4.ClH/c12-11-4-2-1-3-10(11)7-13-5-6-16-9-14-8-15-16;/h1-4,8-9,13H,5-7H2;1H
InChIKeyCTLUGTPHEXCXFY-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.14
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine;hydrochloride

N-[(2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine;hydrochloride (PubChem CID 115595731) has the molecular formula C11H14Cl2N4 and a molecular weight of 273.17 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine;hydrochloride
PubChem CID115595731
Molecular FormulaC11H14Cl2N4
Molecular Weight273.17 g/mol
Exact Mass272.06
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine;hydrochloride
SMILESCl.Clc1ccccc1CNCCn1cncn1
InChIInChI=1S/C11H13ClN4.ClH/c12-11-4-2-1-3-10(11)7-13-5-6-16-9-14-8-15-16;/h1-4,8-9,13H,5-7H2;1H
InChIKeyCTLUGTPHEXCXFY-UHFFFAOYSA-N
XLogP2.14
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline
CID 62562957
2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine
CID 50987387
N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 62447936
N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine
CID 115595738
1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 56966763
5-(2-chlorophenyl)-1-(1,2,4-triazol-1-yl)pentan-2-ol
CID 19022866
N,N'-bis[(2-chlorophenyl)methyl]hexane-1,6-diamine
CID 16340
N-[(2-chlorophenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 6459303
N-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 47137005
N-[(2-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 113434541
1-[2-(2-methylphenyl)ethyl]-1,2,4-triazole
CID 173307383
N-[(2-chlorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78920973

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine;hydrochloride?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine;hydrochloride (CID 115595731) is N-[(2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine;hydrochloride.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine;hydrochloride?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine;hydrochloride is Cl.Clc1ccccc1CNCCn1cncn1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine;hydrochloride?
The InChIKey is CTLUGTPHEXCXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4.ClH/c12-11-4-2-1-3-10(11)7-13-5-6-16-9-14-8-15-16;/h1-4,8-9,13H,5-7H2;1H.
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine;hydrochloride?
N-[(2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine;hydrochloride has a molecular weight of 273.17 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine;hydrochloride is sourced from PubChem (CID 115595731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).