[1-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]methanol

C9H6BrCl2N3O — CID 62401832

IUPAC[1-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]methanol
SMILESOCc1cn(-c2c(Cl)cc(Br)cc2Cl)nn1
InChIInChI=1S/C9H6BrCl2N3O/c10-5-1-7(11)9(8(12)2-5)15-3-6(4-16)13-14-15/h1-3,16H,4H2
InChIKeyJKRSWPDEQSRRLM-UHFFFAOYSA-N
MW322.98 g/mol
LogP2.83
Rot. Bonds2

About [1-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]methanol

[1-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]methanol (PubChem CID 62401832) has the molecular formula C9H6BrCl2N3O and a molecular weight of 322.98 g/mol. Its IUPAC name is [1-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]methanol
PubChem CID62401832
Molecular FormulaC9H6BrCl2N3O
Molecular Weight322.98 g/mol
Exact Mass320.91
IUPAC Name[1-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]methanol
SMILESOCc1cn(-c2c(Cl)cc(Br)cc2Cl)nn1
InChIInChI=1S/C9H6BrCl2N3O/c10-5-1-7(11)9(8(12)2-5)15-3-6(4-16)13-14-15/h1-3,16H,4H2
InChIKeyJKRSWPDEQSRRLM-UHFFFAOYSA-N
XLogP2.83
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.98
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]methanol?
The IUPAC name of [1-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]methanol (CID 62401832) is [1-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]methanol.
What is the SMILES notation for [1-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]methanol?
The canonical SMILES for [1-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]methanol is OCc1cn(-c2c(Cl)cc(Br)cc2Cl)nn1.
What is the InChIKey of [1-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]methanol?
The InChIKey is JKRSWPDEQSRRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrCl2N3O/c10-5-1-7(11)9(8(12)2-5)15-3-6(4-16)13-14-15/h1-3,16H,4H2.
What are the key properties of [1-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]methanol?
[1-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]methanol has a molecular weight of 322.98 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]methanol is sourced from PubChem (CID 62401832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).