(9S)-3-(4-bromophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C14H16BrN3 — CID 59892823

IUPAC(9S)-3-(4-bromophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESC[C@H]1CCCCn2c(-c3ccc(Br)cc3)nnc21
InChIInChI=1S/C14H16BrN3/c1-10-4-2-3-9-18-13(10)16-17-14(18)11-5-7-12(15)8-6-11/h5-8,10H,2-4,9H2,1H3/t10-/m0/s1
InChIKeyMOWJOPBVNSXGJY-JTQLQIEISA-N
MW306.21 g/mol
LogP3.99
Rot. Bonds1

About (9S)-3-(4-bromophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

(9S)-3-(4-bromophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 59892823) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is (9S)-3-(4-bromophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name(9S)-3-(4-bromophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID59892823
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC Name(9S)-3-(4-bromophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESC[C@H]1CCCCn2c(-c3ccc(Br)cc3)nnc21
InChIInChI=1S/C14H16BrN3/c1-10-4-2-3-9-18-13(10)16-17-14(18)11-5-7-12(15)8-6-11/h5-8,10H,2-4,9H2,1H3/t10-/m0/s1
InChIKeyMOWJOPBVNSXGJY-JTQLQIEISA-N
XLogP3.99
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 ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (9S)-3-(4-bromophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]methanol
CID 117152357
8-methyl-3-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117152848
3-cyclopentyl-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117153179
(9S)-3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-amine
CID 59040894
(8S)-2-(4-bromophenyl)-8-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
CID 129462803
3-(4-bromophenyl)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117150518
3,5-bis(4-bromophenyl)-4-cyclopropyl-1,2,4-triazole
CID 170665123
3-(4-hydroxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-ol
CID 137004647
3-(4-aminophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-amine
CID 117158739
3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-amine
CID 117153166
3-(4-chlorophenyl)-2,8-dimethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
CID 114081635
3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 117152080

Frequently Asked Questions

What is the IUPAC name of (9S)-3-(4-bromophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of (9S)-3-(4-bromophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 59892823) is (9S)-3-(4-bromophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for (9S)-3-(4-bromophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for (9S)-3-(4-bromophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is C[C@H]1CCCCn2c(-c3ccc(Br)cc3)nnc21.
What is the InChIKey of (9S)-3-(4-bromophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is MOWJOPBVNSXGJY-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16BrN3/c1-10-4-2-3-9-18-13(10)16-17-14(18)11-5-7-12(15)8-6-11/h5-8,10H,2-4,9H2,1H3/t10-/m0/s1.
What are the key properties of (9S)-3-(4-bromophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
(9S)-3-(4-bromophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 306.21 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-(4-bromophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 59892823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).