1-(2-bromophenyl)-4,5-dideuteriotriazole

C8H6BrN3 — CID 162351547

IUPAC1-(2-bromophenyl)-4,5-dideuteriotriazole
SMILES[2H]c1nnn(-c2ccccc2Br)c1[2H]
InChIInChI=1S/C8H6BrN3/c9-7-3-1-2-4-8(7)12-6-5-10-11-12/h1-6H/i5D,6D
InChIKeyVANZBHFMPXRLDI-KCZCTXNHSA-N
MW226.07 g/mol
LogP2.03
Rot. Bonds1

About 1-(2-bromophenyl)-4,5-dideuteriotriazole

1-(2-bromophenyl)-4,5-dideuteriotriazole (PubChem CID 162351547) has the molecular formula C8H6BrN3 and a molecular weight of 226.07 g/mol. Its IUPAC name is 1-(2-bromophenyl)-4,5-dideuteriotriazole.

Molecular Properties

Compound Name1-(2-bromophenyl)-4,5-dideuteriotriazole
PubChem CID162351547
Molecular FormulaC8H6BrN3
Molecular Weight226.07 g/mol
Exact Mass224.99
IUPAC Name1-(2-bromophenyl)-4,5-dideuteriotriazole
SMILES[2H]c1nnn(-c2ccccc2Br)c1[2H]
InChIInChI=1S/C8H6BrN3/c9-7-3-1-2-4-8(7)12-6-5-10-11-12/h1-6H/i5D,6D
InChIKeyVANZBHFMPXRLDI-KCZCTXNHSA-N
XLogP2.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromophenyl)-4-methylpyrazol-3-amine
CID 62677549
1,4-bis(2-bromophenyl)triazole
CID 102455877
4-(1-bromoethyl)-1-(2-bromophenyl)triazole
CID 81445151
1-(2-bromophenyl)-5-phenyltriazole
CID 102046608
1-(2-bromophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 43133856
1-(4-bromophenyl)-4-deuteriotriazole
CID 169224825
1-(2-bromophenyl)-3-(4-bromophenyl)pyrazol-4-amine
CID 83222311
1-(2-bromophenyl)-5-(chloromethyl)triazole
CID 107450875
1-[1-(2-bromophenyl)-3-methylpyrazol-4-yl]-N-methylmethanamine
CID 83904750
2-(2-bromophenyl)-4-methyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
CID 82378677
1-(2-bromophenyl)-3-(2-chlorophenyl)pyrazol-4-amine
CID 83222618
2-[1-(2-bromophenyl)-3-methylpyrazol-4-yl]acetonitrile
CID 116817814

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-4,5-dideuteriotriazole?
The IUPAC name of 1-(2-bromophenyl)-4,5-dideuteriotriazole (CID 162351547) is 1-(2-bromophenyl)-4,5-dideuteriotriazole.
What is the SMILES notation for 1-(2-bromophenyl)-4,5-dideuteriotriazole?
The canonical SMILES for 1-(2-bromophenyl)-4,5-dideuteriotriazole is [2H]c1nnn(-c2ccccc2Br)c1[2H].
What is the InChIKey of 1-(2-bromophenyl)-4,5-dideuteriotriazole?
The InChIKey is VANZBHFMPXRLDI-KCZCTXNHSA-N. The full InChI is InChI=1S/C8H6BrN3/c9-7-3-1-2-4-8(7)12-6-5-10-11-12/h1-6H/i5D,6D.
What are the key properties of 1-(2-bromophenyl)-4,5-dideuteriotriazole?
1-(2-bromophenyl)-4,5-dideuteriotriazole has a molecular weight of 226.07 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-4,5-dideuteriotriazole is sourced from PubChem (CID 162351547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).