[3-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]methanol

C13H14BrN3O — CID 117152357

IUPAC[3-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]methanol
SMILESOCC1CCCn2c(-c3ccc(Br)cc3)nnc21
InChIInChI=1S/C13H14BrN3O/c14-11-5-3-9(4-6-11)12-15-16-13-10(8-18)2-1-7-17(12)13/h3-6,10,18H,1-2,7-8H2
InChIKeyLWHJJUSPNHTDDW-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.58
Rot. Bonds2

About [3-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]methanol

[3-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]methanol (PubChem CID 117152357) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is [3-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]methanol.

Molecular Properties

Compound Name[3-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]methanol
PubChem CID117152357
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name[3-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]methanol
SMILESOCC1CCCn2c(-c3ccc(Br)cc3)nnc21
InChIInChI=1S/C13H14BrN3O/c14-11-5-3-9(4-6-11)12-15-16-13-10(8-18)2-1-7-17(12)13/h3-6,10,18H,1-2,7-8H2
InChIKeyLWHJJUSPNHTDDW-UHFFFAOYSA-N
XLogP2.58
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]methanol?
The IUPAC name of [3-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]methanol (CID 117152357) is [3-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]methanol.
What is the SMILES notation for [3-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]methanol?
The canonical SMILES for [3-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]methanol is OCC1CCCn2c(-c3ccc(Br)cc3)nnc21.
What is the InChIKey of [3-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]methanol?
The InChIKey is LWHJJUSPNHTDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c14-11-5-3-9(4-6-11)12-15-16-13-10(8-18)2-1-7-17(12)13/h3-6,10,18H,1-2,7-8H2.
What are the key properties of [3-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]methanol?
[3-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]methanol has a molecular weight of 308.18 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]methanol is sourced from PubChem (CID 117152357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).