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

C14H13BrN4S — CID 107279713

IUPAC2-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzonitrile
SMILESN#Cc1ccc(Sc2nnc3n2CCCCC3)cc1Br
InChIInChI=1S/C14H13BrN4S/c15-12-8-11(6-5-10(12)9-16)20-14-18-17-13-4-2-1-3-7-19(13)14/h5-6,8H,1-4,7H2
InChIKeyWZCRANHLTCBKHK-UHFFFAOYSA-N
MW349.26 g/mol
LogP3.79
Rot. Bonds2

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

2-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzonitrile (PubChem CID 107279713) has the molecular formula C14H13BrN4S and a molecular weight of 349.26 g/mol. Its IUPAC name is 2-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzonitrile
PubChem CID107279713
Molecular FormulaC14H13BrN4S
Molecular Weight349.26 g/mol
Exact Mass348.00
IUPAC Name2-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzonitrile
SMILESN#Cc1ccc(Sc2nnc3n2CCCCC3)cc1Br
InChIInChI=1S/C14H13BrN4S/c15-12-8-11(6-5-10(12)9-16)20-14-18-17-13-4-2-1-3-7-19(13)14/h5-6,8H,1-4,7H2
InChIKeyWZCRANHLTCBKHK-UHFFFAOYSA-N
XLogP3.79
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridine-2-carbonitrile
CID 62936259
2-bromo-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzonitrile
CID 114884168
5-amino-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridine-3-carbonitrile
CID 60924805
1-[2-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanone
CID 104529411
2-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzenecarboximidamide
CID 62947381
2-bromo-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile
CID 107279701
2-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile
CID 107279763
3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 114870842
(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
3-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)benzonitrile
CID 114483960
3-[(5-bromothiophen-3-yl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71894607
4-chloro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine
CID 47151384

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzonitrile?
The IUPAC name of 2-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzonitrile (CID 107279713) is 2-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzonitrile.
What is the SMILES notation for 2-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzonitrile?
The canonical SMILES for 2-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzonitrile is N#Cc1ccc(Sc2nnc3n2CCCCC3)cc1Br.
What is the InChIKey of 2-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzonitrile?
The InChIKey is WZCRANHLTCBKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4S/c15-12-8-11(6-5-10(12)9-16)20-14-18-17-13-4-2-1-3-7-19(13)14/h5-6,8H,1-4,7H2.
What are the key properties of 2-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzonitrile?
2-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzonitrile has a molecular weight of 349.26 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzonitrile is sourced from PubChem (CID 107279713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).