(1R)-1-[3-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol

C15H18BrN3OS — CID 78951716

IUPAC(1R)-1-[3-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol
SMILESC[C@@H](O)c1ccc(Sc2nnc3n2CCCCC3)c(Br)c1
InChIInChI=1S/C15H18BrN3OS/c1-10(20)11-6-7-13(12(16)9-11)21-15-18-17-14-5-3-2-4-8-19(14)15/h6-7,9-10,20H,2-5,8H2,1H3/t10-/m1/s1
InChIKeyYWNWUQFKFVWHGA-SNVBAGLBSA-N
MW368.30 g/mol
LogP3.97
Rot. Bonds3

About (1R)-1-[3-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol

(1R)-1-[3-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol (PubChem CID 78951716) has the molecular formula C15H18BrN3OS and a molecular weight of 368.30 g/mol. Its IUPAC name is (1R)-1-[3-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol
PubChem CID78951716
Molecular FormulaC15H18BrN3OS
Molecular Weight368.30 g/mol
Exact Mass367.04
IUPAC Name(1R)-1-[3-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol
SMILESC[C@@H](O)c1ccc(Sc2nnc3n2CCCCC3)c(Br)c1
InChIInChI=1S/C15H18BrN3OS/c1-10(20)11-6-7-13(12(16)9-11)21-15-18-17-14-5-3-2-4-8-19(14)15/h6-7,9-10,20H,2-5,8H2,1H3/t10-/m1/s1
InChIKeyYWNWUQFKFVWHGA-SNVBAGLBSA-N
XLogP3.97
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-1-[3-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol with MolForge

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Related Compounds

1-[2-fluoro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol
CID 63814142
2-bromo-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzonitrile
CID 114884168
4-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic acid
CID 62703123
3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 114870842
N-[(1S)-1-(2-bromophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876605
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 17463707
2-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzonitrile
CID 107279713
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-2-ol
CID 60878046
1-[4-(azepan-1-yl)-3-bromophenyl]ethanol
CID 62907818
(1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanylphenyl)ethanol
CID 78952023
1-[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]-N-methylmethanamine
CID 114864086
2-amino-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzamide
CID 115547454

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol?
The IUPAC name of (1R)-1-[3-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol (CID 78951716) is (1R)-1-[3-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol.
What is the SMILES notation for (1R)-1-[3-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol?
The canonical SMILES for (1R)-1-[3-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol is C[C@@H](O)c1ccc(Sc2nnc3n2CCCCC3)c(Br)c1.
What is the InChIKey of (1R)-1-[3-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol?
The InChIKey is YWNWUQFKFVWHGA-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H18BrN3OS/c1-10(20)11-6-7-13(12(16)9-11)21-15-18-17-14-5-3-2-4-8-19(14)15/h6-7,9-10,20H,2-5,8H2,1H3/t10-/m1/s1.
What are the key properties of (1R)-1-[3-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol?
(1R)-1-[3-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol has a molecular weight of 368.30 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol is sourced from PubChem (CID 78951716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).