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

C13H12BrF2N3 — CID 142606898

IUPAC2-bromo-9-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
SMILESFc1ccc(C2CCCCn3nc(Br)nc32)cc1F
InChIInChI=1S/C13H12BrF2N3/c14-13-17-12-9(3-1-2-6-19(12)18-13)8-4-5-10(15)11(16)7-8/h4-5,7,9H,1-3,6H2
InChIKeyDCHUAWWFXQKSLT-UHFFFAOYSA-N
MW328.16 g/mol
LogP3.63
Rot. Bonds1

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

2-bromo-9-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine (PubChem CID 142606898) has the molecular formula C13H12BrF2N3 and a molecular weight of 328.16 g/mol. Its IUPAC name is 2-bromo-9-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine.

Molecular Properties

Compound Name2-bromo-9-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
PubChem CID142606898
Molecular FormulaC13H12BrF2N3
Molecular Weight328.16 g/mol
Exact Mass327.02
IUPAC Name2-bromo-9-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
SMILESFc1ccc(C2CCCCn3nc(Br)nc32)cc1F
InChIInChI=1S/C13H12BrF2N3/c14-13-17-12-9(3-1-2-6-19(12)18-13)8-4-5-10(15)11(16)7-8/h4-5,7,9H,1-3,6H2
InChIKeyDCHUAWWFXQKSLT-UHFFFAOYSA-N
XLogP3.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-bromo-8-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 67798433
(9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 46864536
9-(3-chloro-5-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 139331734
N-[10-(3,4-difluorophenyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,5-a]azocin-2-yl]-3-methoxy-4-(4-methylimidazol-1-yl)cyclohept-2-en-1-imine
CID 91144568
1,2-difluoro-4-(2-methylidenecyclopropyl)benzene
CID 123284155
8-(3,4-difluorophenyl)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66839336
4-(3,4-difluorophenyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 59180241
2-bromo-4-(3,4-difluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazole
CID 134400664
2-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 143770238
(9S)-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[3-fluoro-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;(9R)-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[3-fluoro-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 158674002
N-[8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,1,3-benzoxadiazol-5-amine
CID 118717941
8-(3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 82556987

Frequently Asked Questions

What is the IUPAC name of 2-bromo-9-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The IUPAC name of 2-bromo-9-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine (CID 142606898) is 2-bromo-9-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine.
What is the SMILES notation for 2-bromo-9-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The canonical SMILES for 2-bromo-9-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine is Fc1ccc(C2CCCCn3nc(Br)nc32)cc1F.
What is the InChIKey of 2-bromo-9-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The InChIKey is DCHUAWWFXQKSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2N3/c14-13-17-12-9(3-1-2-6-19(12)18-13)8-4-5-10(15)11(16)7-8/h4-5,7,9H,1-3,6H2.
What are the key properties of 2-bromo-9-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
2-bromo-9-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine has a molecular weight of 328.16 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine is sourced from PubChem (CID 142606898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).