2-bromo-6-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline

C10H9BrClFN4 — CID 91660875

IUPAC2-bromo-6-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1ncnc1CNc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C10H9BrClFN4/c1-17-9(15-5-16-17)4-14-10-7(11)2-6(13)3-8(10)12/h2-3,5,14H,4H2,1H3
InChIKeyCZXDMQMIMSTWKF-UHFFFAOYSA-N
MW319.57 g/mol
LogP2.98
Rot. Bonds3

About 2-bromo-6-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline

2-bromo-6-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 91660875) has the molecular formula C10H9BrClFN4 and a molecular weight of 319.57 g/mol. Its IUPAC name is 2-bromo-6-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-6-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID91660875
Molecular FormulaC10H9BrClFN4
Molecular Weight319.57 g/mol
Exact Mass317.97
IUPAC Name2-bromo-6-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1ncnc1CNc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C10H9BrClFN4/c1-17-9(15-5-16-17)4-14-10-7(11)2-6(13)3-8(10)12/h2-3,5,14H,4H2,1H3
InChIKeyCZXDMQMIMSTWKF-UHFFFAOYSA-N
XLogP2.98
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.57
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 103579745
2,3,5,6-tetrafluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 107644270
2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 133484874
5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107611541
2-bromo-6-chloro-N-[(3,5-difluorophenyl)methyl]-4-fluoroaniline
CID 107610048
3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 79831912
2-bromo-6-chloro-4-fluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 107610737
2,5-dichloro-4-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 115755785
2-bromo-6-chloro-4-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 107610276
3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 75512729
2-bromo-6-chloro-4-fluoro-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 107610291
2-bromo-6-chloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline
CID 107610595

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 2-bromo-6-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline (CID 91660875) is 2-bromo-6-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-6-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 2-bromo-6-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline is Cn1ncnc1CNc1c(Cl)cc(F)cc1Br.
What is the InChIKey of 2-bromo-6-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is CZXDMQMIMSTWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClFN4/c1-17-9(15-5-16-17)4-14-10-7(11)2-6(13)3-8(10)12/h2-3,5,14H,4H2,1H3.
What are the key properties of 2-bromo-6-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
2-bromo-6-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 319.57 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 91660875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).