5-bromo-1-[(3,5-difluorophenyl)methyl]-1,2,4-triazol-3-amine

C9H7BrF2N4 — CID 103098532

IUPAC5-bromo-1-[(3,5-difluorophenyl)methyl]-1,2,4-triazol-3-amine
SMILESNc1nc(Br)n(Cc2cc(F)cc(F)c2)n1
InChIInChI=1S/C9H7BrF2N4/c10-8-14-9(13)15-16(8)4-5-1-6(11)3-7(12)2-5/h1-3H,4H2,(H2,13,15)
InChIKeyBCQCFVOQLNHHQQ-UHFFFAOYSA-N
MW289.08 g/mol
LogP1.95
Rot. Bonds2

About 5-bromo-1-[(3,5-difluorophenyl)methyl]-1,2,4-triazol-3-amine

5-bromo-1-[(3,5-difluorophenyl)methyl]-1,2,4-triazol-3-amine (PubChem CID 103098532) has the molecular formula C9H7BrF2N4 and a molecular weight of 289.08 g/mol. Its IUPAC name is 5-bromo-1-[(3,5-difluorophenyl)methyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-bromo-1-[(3,5-difluorophenyl)methyl]-1,2,4-triazol-3-amine
PubChem CID103098532
Molecular FormulaC9H7BrF2N4
Molecular Weight289.08 g/mol
Exact Mass287.98
IUPAC Name5-bromo-1-[(3,5-difluorophenyl)methyl]-1,2,4-triazol-3-amine
SMILESNc1nc(Br)n(Cc2cc(F)cc(F)c2)n1
InChIInChI=1S/C9H7BrF2N4/c10-8-14-9(13)15-16(8)4-5-1-6(11)3-7(12)2-5/h1-3H,4H2,(H2,13,15)
InChIKeyBCQCFVOQLNHHQQ-UHFFFAOYSA-N
XLogP1.95
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.08
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-1-(quinolin-6-ylmethyl)-1,2,4-triazol-3-amine
CID 103098719
5-bromo-1-[(3-bromo-4-methoxyphenyl)methyl]-1,2,4-triazol-3-amine
CID 103098693
5-bromo-1-[(4-bromothiophen-2-yl)methyl]-1,2,4-triazol-3-amine
CID 103098505
5-bromo-1-[(3-bromo-4-pyridinyl)methyl]-1,2,4-triazol-3-amine
CID 165480186
5-bromo-1-[(3-methoxy-1,2-thiazol-5-yl)methyl]-1,2,4-triazol-3-amine
CID 165472111
5-bromo-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,4-triazol-3-amine
CID 165481819
3-[(3-amino-5-bromo-1,2,4-triazol-1-yl)methyl]pyridine-2-carbonitrile
CID 103098732
5-bromo-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazol-3-amine
CID 165482172
1-[(3,5-difluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 105411276
[2-[(3,5-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 105408699
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluoroaniline
CID 112646319
1-[(3-bromo-5-fluorophenyl)methyl]-5-propyltriazol-4-amine
CID 79711166

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(3,5-difluorophenyl)methyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-bromo-1-[(3,5-difluorophenyl)methyl]-1,2,4-triazol-3-amine (CID 103098532) is 5-bromo-1-[(3,5-difluorophenyl)methyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-bromo-1-[(3,5-difluorophenyl)methyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-bromo-1-[(3,5-difluorophenyl)methyl]-1,2,4-triazol-3-amine is Nc1nc(Br)n(Cc2cc(F)cc(F)c2)n1.
What is the InChIKey of 5-bromo-1-[(3,5-difluorophenyl)methyl]-1,2,4-triazol-3-amine?
The InChIKey is BCQCFVOQLNHHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2N4/c10-8-14-9(13)15-16(8)4-5-1-6(11)3-7(12)2-5/h1-3H,4H2,(H2,13,15).
What are the key properties of 5-bromo-1-[(3,5-difluorophenyl)methyl]-1,2,4-triazol-3-amine?
5-bromo-1-[(3,5-difluorophenyl)methyl]-1,2,4-triazol-3-amine has a molecular weight of 289.08 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(3,5-difluorophenyl)methyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 103098532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).