(4-bromophenyl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol

C16H10BrF3N4O3 — CID 162538455

IUPAC(4-bromophenyl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol
SMILESO=[N+]([O-])c1ccc(-n2cc(C(O)c3ccc(Br)cc3)nn2)cc1C(F)(F)F
InChIInChI=1S/C16H10BrF3N4O3/c17-10-3-1-9(2-4-10)15(25)13-8-23(22-21-13)11-5-6-14(24(26)27)12(7-11)16(18,19)20/h1-8,15,25H
InChIKeyZNNOOWQHGCZMIS-UHFFFAOYSA-N
MW443.18 g/mol
LogP4.04
Rot. Bonds4

About (4-bromophenyl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol

(4-bromophenyl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol (PubChem CID 162538455) has the molecular formula C16H10BrF3N4O3 and a molecular weight of 443.18 g/mol. Its IUPAC name is (4-bromophenyl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name(4-bromophenyl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol
PubChem CID162538455
Molecular FormulaC16H10BrF3N4O3
Molecular Weight443.18 g/mol
Exact Mass441.99
IUPAC Name(4-bromophenyl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol
SMILESO=[N+]([O-])c1ccc(-n2cc(C(O)c3ccc(Br)cc3)nn2)cc1C(F)(F)F
InChIInChI=1S/C16H10BrF3N4O3/c17-10-3-1-9(2-4-10)15(25)13-8-23(22-21-13)11-5-6-14(24(26)27)12(7-11)16(18,19)20/h1-8,15,25H
InChIKeyZNNOOWQHGCZMIS-UHFFFAOYSA-N
XLogP4.04
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.18
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-ol
CID 78319203
1-[1-(3-bromo-4-nitrophenyl)triazol-4-yl]ethanol
CID 82866649
1-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106227272
1-(4-bromo-3-nitrophenyl)-4-(1-bromopropyl)triazole
CID 113482833
2-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid
CID 169091581
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol
CID 63201107
2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol
CID 82843995
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 68884160
[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine
CID 82844757
1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol
CID 112557868

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol?
The IUPAC name of (4-bromophenyl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol (CID 162538455) is (4-bromophenyl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol.
What is the SMILES notation for (4-bromophenyl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol?
The canonical SMILES for (4-bromophenyl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol is O=[N+]([O-])c1ccc(-n2cc(C(O)c3ccc(Br)cc3)nn2)cc1C(F)(F)F.
What is the InChIKey of (4-bromophenyl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol?
The InChIKey is ZNNOOWQHGCZMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3N4O3/c17-10-3-1-9(2-4-10)15(25)13-8-23(22-21-13)11-5-6-14(24(26)27)12(7-11)16(18,19)20/h1-8,15,25H.
What are the key properties of (4-bromophenyl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol?
(4-bromophenyl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol has a molecular weight of 443.18 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol is sourced from PubChem (CID 162538455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).