3-bromo-5-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline

C10H10BrFN4 — CID 178189717

IUPAC3-bromo-5-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline
SMILESCn1cc(CNc2cc(F)cc(Br)c2)nn1
InChIInChI=1S/C10H10BrFN4/c1-16-6-10(14-15-16)5-13-9-3-7(11)2-8(12)4-9/h2-4,6,13H,5H2,1H3
InChIKeyBCPUBTJOGLWDCT-UHFFFAOYSA-N
MW285.12 g/mol
LogP2.33
Rot. Bonds3

About 3-bromo-5-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline

3-bromo-5-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline (PubChem CID 178189717) has the molecular formula C10H10BrFN4 and a molecular weight of 285.12 g/mol. Its IUPAC name is 3-bromo-5-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline
PubChem CID178189717
Molecular FormulaC10H10BrFN4
Molecular Weight285.12 g/mol
Exact Mass284.01
IUPAC Name3-bromo-5-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline
SMILESCn1cc(CNc2cc(F)cc(Br)c2)nn1
InChIInChI=1S/C10H10BrFN4/c1-16-6-10(14-15-16)5-13-9-3-7(11)2-8(12)4-9/h2-4,6,13H,5H2,1H3
InChIKeyBCPUBTJOGLWDCT-UHFFFAOYSA-N
XLogP2.33
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.12
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 82858152
3-[4-[(3-fluoro-5-methylanilino)methyl]triazol-1-yl]propan-1-ol
CID 79055183
3,5-dimethoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62757012
2-[4-[(3,5-difluoroanilino)methyl]triazol-1-yl]ethanol
CID 66269403
4-fluoro-2-methyl-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62757742
3,5-dichloro-4-(difluoromethoxy)-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755449
2-chloro-5-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 103865833
3-[4-[(3-bromo-5-methoxyanilino)methyl]triazol-1-yl]propan-1-ol
CID 82857842
4-(difluoromethoxy)-3-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62756507
2-bromo-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62756659
N-(3,5-difluorophenyl)-6-[(1-methyltriazol-4-yl)methylamino]pyridine-3-sulfonamide
CID 166208303
[3-[(1-methyltriazol-4-yl)methylamino]phenyl]methanol
CID 62757407

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline?
The IUPAC name of 3-bromo-5-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline (CID 178189717) is 3-bromo-5-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline?
The canonical SMILES for 3-bromo-5-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline is Cn1cc(CNc2cc(F)cc(Br)c2)nn1.
What is the InChIKey of 3-bromo-5-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline?
The InChIKey is BCPUBTJOGLWDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN4/c1-16-6-10(14-15-16)5-13-9-3-7(11)2-8(12)4-9/h2-4,6,13H,5H2,1H3.
What are the key properties of 3-bromo-5-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline?
3-bromo-5-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline has a molecular weight of 285.12 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline is sourced from PubChem (CID 178189717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).