3-(2-bromophenyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine

C14H16BrN3 — CID 136559830

IUPAC3-(2-bromophenyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC1(C)CCc2nnc(-c3ccccc3Br)n2C1
InChIInChI=1S/C14H16BrN3/c1-14(2)8-7-12-16-17-13(18(12)9-14)10-5-3-4-6-11(10)15/h3-6H,7-9H2,1-2H3
InChIKeyBITOMPKQQAHILW-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.68
Rot. Bonds1

About 3-(2-bromophenyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine

3-(2-bromophenyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 136559830) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is 3-(2-bromophenyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(2-bromophenyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID136559830
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC Name3-(2-bromophenyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC1(C)CCc2nnc(-c3ccccc3Br)n2C1
InChIInChI=1S/C14H16BrN3/c1-14(2)8-7-12-16-17-13(18(12)9-14)10-5-3-4-6-11(10)15/h3-6H,7-9H2,1-2H3
InChIKeyBITOMPKQQAHILW-UHFFFAOYSA-N
XLogP3.68
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(2-bromophenyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine (CID 136559830) is 3-(2-bromophenyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(2-bromophenyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(2-bromophenyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine is CC1(C)CCc2nnc(-c3ccccc3Br)n2C1.
What is the InChIKey of 3-(2-bromophenyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is BITOMPKQQAHILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3/c1-14(2)8-7-12-16-17-13(18(12)9-14)10-5-3-4-6-11(10)15/h3-6H,7-9H2,1-2H3.
What are the key properties of 3-(2-bromophenyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine?
3-(2-bromophenyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 306.21 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 136559830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).