tris[1-(4-bromophenyl)triazol-4-yl]methanol

C25H16Br3N9O — CID 66849025

IUPACtris[1-(4-bromophenyl)triazol-4-yl]methanol
SMILESOC(c1cn(-c2ccc(Br)cc2)nn1)(c1cn(-c2ccc(Br)cc2)nn1)c1cn(-c2ccc(Br)cc2)nn1
InChIInChI=1S/C25H16Br3N9O/c26-16-1-7-19(8-2-16)35-13-22(29-32-35)25(38,23-14-36(33-30-23)20-9-3-17(27)4-10-20)24-15-37(34-31-24)21-11-5-18(28)6-12-21/h1-15,38H
InChIKeyUIQVAZZSGGUPBD-UHFFFAOYSA-N
MW698.18 g/mol
LogP5.00
Rot. Bonds6

About tris[1-(4-bromophenyl)triazol-4-yl]methanol

tris[1-(4-bromophenyl)triazol-4-yl]methanol (PubChem CID 66849025) has the molecular formula C25H16Br3N9O and a molecular weight of 698.18 g/mol. Its IUPAC name is tris[1-(4-bromophenyl)triazol-4-yl]methanol.

Molecular Properties

Compound Nametris[1-(4-bromophenyl)triazol-4-yl]methanol
PubChem CID66849025
Molecular FormulaC25H16Br3N9O
Molecular Weight698.18 g/mol
Exact Mass694.90
IUPAC Nametris[1-(4-bromophenyl)triazol-4-yl]methanol
SMILESOC(c1cn(-c2ccc(Br)cc2)nn1)(c1cn(-c2ccc(Br)cc2)nn1)c1cn(-c2ccc(Br)cc2)nn1
InChIInChI=1S/C25H16Br3N9O/c26-16-1-7-19(8-2-16)35-13-22(29-32-35)25(38,23-14-36(33-30-23)20-9-3-17(27)4-10-20)24-15-37(34-31-24)21-11-5-18(28)6-12-21/h1-15,38H
InChIKeyUIQVAZZSGGUPBD-UHFFFAOYSA-N
XLogP5.00
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.18
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tris[1-(4-bromophenyl)triazol-4-yl]methanol?
The IUPAC name of tris[1-(4-bromophenyl)triazol-4-yl]methanol (CID 66849025) is tris[1-(4-bromophenyl)triazol-4-yl]methanol.
What is the SMILES notation for tris[1-(4-bromophenyl)triazol-4-yl]methanol?
The canonical SMILES for tris[1-(4-bromophenyl)triazol-4-yl]methanol is OC(c1cn(-c2ccc(Br)cc2)nn1)(c1cn(-c2ccc(Br)cc2)nn1)c1cn(-c2ccc(Br)cc2)nn1.
What is the InChIKey of tris[1-(4-bromophenyl)triazol-4-yl]methanol?
The InChIKey is UIQVAZZSGGUPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Br3N9O/c26-16-1-7-19(8-2-16)35-13-22(29-32-35)25(38,23-14-36(33-30-23)20-9-3-17(27)4-10-20)24-15-37(34-31-24)21-11-5-18(28)6-12-21/h1-15,38H.
What are the key properties of tris[1-(4-bromophenyl)triazol-4-yl]methanol?
tris[1-(4-bromophenyl)triazol-4-yl]methanol has a molecular weight of 698.18 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris[1-(4-bromophenyl)triazol-4-yl]methanol is sourced from PubChem (CID 66849025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).