N-[(2-aminophenyl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline

C15H14ClN5 — CID 66385676

IUPACN-[(2-aminophenyl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline
SMILESNc1ccccc1CNc1cccc(Cl)c1-n1cncn1
InChIInChI=1S/C15H14ClN5/c16-12-5-3-7-14(15(12)21-10-18-9-20-21)19-8-11-4-1-2-6-13(11)17/h1-7,9-10,19H,8,17H2
InChIKeyOTWNJHZLHZRZIL-UHFFFAOYSA-N
MW299.77 g/mol
LogP3.12
Rot. Bonds4

About N-[(2-aminophenyl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline

N-[(2-aminophenyl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 66385676) has the molecular formula C15H14ClN5 and a molecular weight of 299.77 g/mol. Its IUPAC name is N-[(2-aminophenyl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(2-aminophenyl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline
PubChem CID66385676
Molecular FormulaC15H14ClN5
Molecular Weight299.77 g/mol
Exact Mass299.09
IUPAC NameN-[(2-aminophenyl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline
SMILESNc1ccccc1CNc1cccc(Cl)c1-n1cncn1
InChIInChI=1S/C15H14ClN5/c16-12-5-3-7-14(15(12)21-10-18-9-20-21)19-8-11-4-1-2-6-13(11)17/h1-7,9-10,19H,8,17H2
InChIKeyOTWNJHZLHZRZIL-UHFFFAOYSA-N
XLogP3.12
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2-aminophenyl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)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-chloro-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
CID 115951257
3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 79419981
2-[(2-chloroanilino)methyl]aniline
CID 66387029
N-butyl-3-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 43726263
3-chloro-N-methyl-2-(1,2,4-triazol-1-yl)aniline
CID 63090210
3-chloro-N-[(5-methyl-2-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 81308152
3-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 66413773
N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 115380035
3-chloro-N-(3-methoxy-3-methylbutyl)-2-(1,2,4-triazol-1-yl)aniline
CID 102975692
3-chloro-N-(oxan-4-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline
CID 62386323
3-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline
CID 43726250
N-[(2-aminophenyl)methyl]-2,6-dichloroaniline
CID 66418277

Frequently Asked Questions

What is the IUPAC name of N-[(2-aminophenyl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-[(2-aminophenyl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline (CID 66385676) is N-[(2-aminophenyl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-[(2-aminophenyl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-[(2-aminophenyl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline is Nc1ccccc1CNc1cccc(Cl)c1-n1cncn1.
What is the InChIKey of N-[(2-aminophenyl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is OTWNJHZLHZRZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5/c16-12-5-3-7-14(15(12)21-10-18-9-20-21)19-8-11-4-1-2-6-13(11)17/h1-7,9-10,19H,8,17H2.
What are the key properties of N-[(2-aminophenyl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline?
N-[(2-aminophenyl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 299.77 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-aminophenyl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 66385676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).