6-bromo-4-(1,2,4-triazol-1-yl)naphthalene-1,2-diol

C12H8BrN3O2 — CID 135033137

IUPAC6-bromo-4-(1,2,4-triazol-1-yl)naphthalene-1,2-diol
SMILESOc1cc(-n2cncn2)c2cc(Br)ccc2c1O
InChIInChI=1S/C12H8BrN3O2/c13-7-1-2-8-9(3-7)10(4-11(17)12(8)18)16-6-14-5-15-16/h1-6,17-18H
InChIKeyXNQCCEJKEQPPEQ-UHFFFAOYSA-N
MW306.12 g/mol
LogP2.59
Rot. Bonds1

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

6-bromo-4-(1,2,4-triazol-1-yl)naphthalene-1,2-diol (PubChem CID 135033137) has the molecular formula C12H8BrN3O2 and a molecular weight of 306.12 g/mol. Its IUPAC name is 6-bromo-4-(1,2,4-triazol-1-yl)naphthalene-1,2-diol.

Molecular Properties

Compound Name6-bromo-4-(1,2,4-triazol-1-yl)naphthalene-1,2-diol
PubChem CID135033137
Molecular FormulaC12H8BrN3O2
Molecular Weight306.12 g/mol
Exact Mass304.98
IUPAC Name6-bromo-4-(1,2,4-triazol-1-yl)naphthalene-1,2-diol
SMILESOc1cc(-n2cncn2)c2cc(Br)ccc2c1O
InChIInChI=1S/C12H8BrN3O2/c13-7-1-2-8-9(3-7)10(4-11(17)12(8)18)16-6-14-5-15-16/h1-6,17-18H
InChIKeyXNQCCEJKEQPPEQ-UHFFFAOYSA-N
XLogP2.59
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

6-bromo-4-(1,2,4-triazol-1-yl)quinoline
CID 121406014
4-bromo-2-(1,2,4-triazol-1-yl)benzamide
CID 115773784
1-[4-bromo-2-(methoxymethoxy)phenyl]-1,2,4-triazole
CID 135184043
4-bromo-2-[[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]methyl]phenol
CID 107737848
(2S)-N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbutanamide
CID 94413580
4-(1,2,4-triazol-1-yl)quinolin-2-amine
CID 170518666
N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]pentanamide
CID 60608765
5-bromo-2-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 55573291
3-(1,2,4-triazol-1-yl)phenol
CID 54592961
2-bromo-4-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
CID 63047079
2-(5-bromo-1H-indol-3-yl)-3-[4-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enenitrile
CID 123194634
N-(4-bromo-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 78803403

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(1,2,4-triazol-1-yl)naphthalene-1,2-diol?
The IUPAC name of 6-bromo-4-(1,2,4-triazol-1-yl)naphthalene-1,2-diol (CID 135033137) is 6-bromo-4-(1,2,4-triazol-1-yl)naphthalene-1,2-diol.
What is the SMILES notation for 6-bromo-4-(1,2,4-triazol-1-yl)naphthalene-1,2-diol?
The canonical SMILES for 6-bromo-4-(1,2,4-triazol-1-yl)naphthalene-1,2-diol is Oc1cc(-n2cncn2)c2cc(Br)ccc2c1O.
What is the InChIKey of 6-bromo-4-(1,2,4-triazol-1-yl)naphthalene-1,2-diol?
The InChIKey is XNQCCEJKEQPPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O2/c13-7-1-2-8-9(3-7)10(4-11(17)12(8)18)16-6-14-5-15-16/h1-6,17-18H.
What are the key properties of 6-bromo-4-(1,2,4-triazol-1-yl)naphthalene-1,2-diol?
6-bromo-4-(1,2,4-triazol-1-yl)naphthalene-1,2-diol has a molecular weight of 306.12 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(1,2,4-triazol-1-yl)naphthalene-1,2-diol is sourced from PubChem (CID 135033137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).