2-(1-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]aniline

C12H15ClN4 — CID 107054054

IUPAC2-(1-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]aniline
SMILESCC(Cl)c1ccccc1NCc1cn(C)nn1
InChIInChI=1S/C12H15ClN4/c1-9(13)11-5-3-4-6-12(11)14-7-10-8-17(2)16-15-10/h3-6,8-9,14H,7H2,1-2H3
InChIKeyWLJJLZUCRHTOCI-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.73
Rot. Bonds4

About 2-(1-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]aniline

2-(1-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]aniline (PubChem CID 107054054) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-(1-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-(1-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]aniline
PubChem CID107054054
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name2-(1-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]aniline
SMILESCC(Cl)c1ccccc1NCc1cn(C)nn1
InChIInChI=1S/C12H15ClN4/c1-9(13)11-5-3-4-6-12(11)14-7-10-8-17(2)16-15-10/h3-6,8-9,14H,7H2,1-2H3
InChIKeyWLJJLZUCRHTOCI-UHFFFAOYSA-N
XLogP2.73
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755411
2-bromo-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62756659
2-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62756281
N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethoxy)aniline
CID 62757923
2-cyclopentylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755248
N,N-dimethyl-2-[(1-methyltriazol-4-yl)methylamino]benzamide
CID 62755607
N-[(1-methyltriazol-4-yl)methyl]-2-(tetrazol-1-yl)aniline
CID 62755418
(1S)-1-(2-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 81397730
(1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79033159
(1R)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79032580
N-[(1-methyltriazol-4-yl)methyl]pyrimidin-2-amine
CID 127015751
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755941

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]aniline?
The IUPAC name of 2-(1-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]aniline (CID 107054054) is 2-(1-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-(1-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]aniline?
The canonical SMILES for 2-(1-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]aniline is CC(Cl)c1ccccc1NCc1cn(C)nn1.
What is the InChIKey of 2-(1-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]aniline?
The InChIKey is WLJJLZUCRHTOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-9(13)11-5-3-4-6-12(11)14-7-10-8-17(2)16-15-10/h3-6,8-9,14H,7H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]aniline?
2-(1-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]aniline has a molecular weight of 250.73 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]aniline is sourced from PubChem (CID 107054054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).