2-bromo-6-(1,2,4-triazol-1-yl)aniline

C8H7BrN4 — CID 84701038

IUPAC2-bromo-6-(1,2,4-triazol-1-yl)aniline
SMILESNc1c(Br)cccc1-n1cncn1
InChIInChI=1S/C8H7BrN4/c9-6-2-1-3-7(8(6)10)13-5-11-4-12-13/h1-5H,10H2
InChIKeyHOGYJXAVDRVZLT-UHFFFAOYSA-N
MW239.08 g/mol
LogP1.61
Rot. Bonds1

About 2-bromo-6-(1,2,4-triazol-1-yl)aniline

2-bromo-6-(1,2,4-triazol-1-yl)aniline (PubChem CID 84701038) has the molecular formula C8H7BrN4 and a molecular weight of 239.08 g/mol. Its IUPAC name is 2-bromo-6-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name2-bromo-6-(1,2,4-triazol-1-yl)aniline
PubChem CID84701038
Molecular FormulaC8H7BrN4
Molecular Weight239.08 g/mol
Exact Mass237.99
IUPAC Name2-bromo-6-(1,2,4-triazol-1-yl)aniline
SMILESNc1c(Br)cccc1-n1cncn1
InChIInChI=1S/C8H7BrN4/c9-6-2-1-3-7(8(6)10)13-5-11-4-12-13/h1-5H,10H2
InChIKeyHOGYJXAVDRVZLT-UHFFFAOYSA-N
XLogP1.61
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.08
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,2,4-triazol-1-yl)quinolin-2-amine
CID 170518666
2-[2-(1,2,4-triazol-1-yl)phenyl]propan-2-amine
CID 117291049
1-[3-((1,2-15N2)1,2,4-triazol-1-yl)phenyl]-(1,2-15N2)1,2,4-triazole
CID 71751577
[2-methoxy-6-(1,2,4-triazol-1-yl)phenyl]methanamine
CID 84672375
4-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazol-5-amine
CID 117490345
3-iodo-4-(1,2,4-triazol-1-yl)aniline
CID 66094610
(E)-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-amine
CID 117447384
N-[(4,5-dibromofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62083593
N-[(3-bromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 115379987
8-(1,2,4-triazol-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 103144020
4-bromo-2-(1,2,4-triazol-1-yl)benzamide
CID 115773784
2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine
CID 117451104

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 2-bromo-6-(1,2,4-triazol-1-yl)aniline (CID 84701038) is 2-bromo-6-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 2-bromo-6-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 2-bromo-6-(1,2,4-triazol-1-yl)aniline is Nc1c(Br)cccc1-n1cncn1.
What is the InChIKey of 2-bromo-6-(1,2,4-triazol-1-yl)aniline?
The InChIKey is HOGYJXAVDRVZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4/c9-6-2-1-3-7(8(6)10)13-5-11-4-12-13/h1-5H,10H2.
What are the key properties of 2-bromo-6-(1,2,4-triazol-1-yl)aniline?
2-bromo-6-(1,2,4-triazol-1-yl)aniline has a molecular weight of 239.08 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 84701038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).