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

C10H10ClFN4 — CID 79831912

IUPAC3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1ncnc1CNc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H10ClFN4/c1-16-10(14-6-15-16)5-13-7-2-3-9(12)8(11)4-7/h2-4,6,13H,5H2,1H3
InChIKeySOSFUXGGLLSELW-UHFFFAOYSA-N
MW240.67 g/mol
LogP2.22
Rot. Bonds3

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

3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 79831912) has the molecular formula C10H10ClFN4 and a molecular weight of 240.67 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID79831912
Molecular FormulaC10H10ClFN4
Molecular Weight240.67 g/mol
Exact Mass240.06
IUPAC Name3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1ncnc1CNc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H10ClFN4/c1-16-10(14-6-15-16)5-13-7-2-3-9(12)8(11)4-7/h2-4,6,13H,5H2,1H3
InChIKeySOSFUXGGLLSELW-UHFFFAOYSA-N
XLogP2.22
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.67
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-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

3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 103579745
3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 62695858
2,3,5,6-tetrafluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 107644270
2-bromo-6-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 91660875
3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
CID 83085930
2,5-dichloro-4-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 115755785
3-chloro-4-fluoro-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline;hydrochloride
CID 168863915
2-bromo-3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 99829854
2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 133484874
3-chloro-4-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43772414
N-(2-bromopropan-2-yloxy)-3-chloro-4-fluoroaniline
CID 88610515
3-chloro-4-fluoro-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 28938086

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline (CID 79831912) is 3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline is Cn1ncnc1CNc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is SOSFUXGGLLSELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN4/c1-16-10(14-6-15-16)5-13-7-2-3-9(12)8(11)4-7/h2-4,6,13H,5H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 240.67 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 79831912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).