1-(4-bromophenyl)-4-deuteriotriazole

C8H6BrN3 — CID 169224825

IUPAC1-(4-bromophenyl)-4-deuteriotriazole
SMILES[2H]c1cn(-c2ccc(Br)cc2)nn1
InChIInChI=1S/C8H6BrN3/c9-7-1-3-8(4-2-7)12-6-5-10-11-12/h1-6H/i5D
InChIKeyNOWNHDWVMOQQTR-UICOGKGYSA-N
MW225.07 g/mol
LogP2.03
Rot. Bonds1

About 1-(4-bromophenyl)-4-deuteriotriazole

1-(4-bromophenyl)-4-deuteriotriazole (PubChem CID 169224825) has the molecular formula C8H6BrN3 and a molecular weight of 225.07 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-deuteriotriazole.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-deuteriotriazole
PubChem CID169224825
Molecular FormulaC8H6BrN3
Molecular Weight225.07 g/mol
Exact Mass223.98
IUPAC Name1-(4-bromophenyl)-4-deuteriotriazole
SMILES[2H]c1cn(-c2ccc(Br)cc2)nn1
InChIInChI=1S/C8H6BrN3/c9-7-1-3-8(4-2-7)12-6-5-10-11-12/h1-6H/i5D
InChIKeyNOWNHDWVMOQQTR-UICOGKGYSA-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 ≤ 500225.07
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)triazole
CID 13106108
1-(4-bromophenyl)pyrazole
CID 10443564
2-bromo-5-(triazol-1-yl)pyridine
CID 84689550
1,3-bis(4-bromophenyl)pyrazole
CID 174923540
4-bromo-1-(4-bromophenyl)pyrazole
CID 15940041
1-(4-bromophenyl)-4-(trifluoromethyl)triazole
CID 165447875
tris[1-(4-bromophenyl)triazol-4-yl]methanol
CID 66849025
1,3-bis(4-bromophenyl)-2-deuteriopyrrole
CID 58226802
1-(4-bromophenyl)-2,5-dimethylpyrrole
CID 2739609
4-[3-(4-bromophenyl)pyrazol-1-yl]phenol
CID 57125137
1-(4-bromophenyl)-3-ethenyl-1,2,4-triazole
CID 146954474
2-fluoro-5-(triazol-1-yl)pyridine
CID 58128556

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-deuteriotriazole?
The IUPAC name of 1-(4-bromophenyl)-4-deuteriotriazole (CID 169224825) is 1-(4-bromophenyl)-4-deuteriotriazole.
What is the SMILES notation for 1-(4-bromophenyl)-4-deuteriotriazole?
The canonical SMILES for 1-(4-bromophenyl)-4-deuteriotriazole is [2H]c1cn(-c2ccc(Br)cc2)nn1.
What is the InChIKey of 1-(4-bromophenyl)-4-deuteriotriazole?
The InChIKey is NOWNHDWVMOQQTR-UICOGKGYSA-N. The full InChI is InChI=1S/C8H6BrN3/c9-7-1-3-8(4-2-7)12-6-5-10-11-12/h1-6H/i5D.
What are the key properties of 1-(4-bromophenyl)-4-deuteriotriazole?
1-(4-bromophenyl)-4-deuteriotriazole has a molecular weight of 225.07 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-(4-bromophenyl)-4-deuteriotriazole is sourced from PubChem (CID 169224825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).