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

C11H15N7S — CID 80930452

IUPAC[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-yl]hydrazine
SMILESNNc1nccc(Sc2nnc3n2CCCCC3)n1
InChIInChI=1S/C11H15N7S/c12-15-10-13-6-5-9(14-10)19-11-17-16-8-4-2-1-3-7-18(8)11/h5-6H,1-4,7,12H2,(H,13,14,15)
InChIKeyGJXMMKPTWGGVBA-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.23
Rot. Bonds3

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

[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-yl]hydrazine (PubChem CID 80930452) has the molecular formula C11H15N7S and a molecular weight of 277.36 g/mol. Its IUPAC name is [4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-yl]hydrazine.

Molecular Properties

Compound Name[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-yl]hydrazine
PubChem CID80930452
Molecular FormulaC11H15N7S
Molecular Weight277.36 g/mol
Exact Mass277.11
IUPAC Name[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-yl]hydrazine
SMILESNNc1nccc(Sc2nnc3n2CCCCC3)n1
InChIInChI=1S/C11H15N7S/c12-15-10-13-6-5-9(14-10)19-11-17-16-8-4-2-1-3-7-18(8)11/h5-6H,1-4,7,12H2,(H,13,14,15)
InChIKeyGJXMMKPTWGGVBA-UHFFFAOYSA-N
XLogP1.23
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(6-chloropyrazin-2-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 43243245
4-chloro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine
CID 47151384
[6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-3-pyridinyl]methanol
CID 80651443
[4-(1-methyltetrazol-5-yl)sulfanylpyrimidin-2-yl]hydrazine
CID 80922093
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridine-2-carbonitrile
CID 62936259
[5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)pyrazin-2-yl]hydrazine
CID 103062028
(4-cyclohexylsulfanylpyrimidin-2-yl)hydrazine
CID 80922698
5-chloro-N-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine
CID 80882452
3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 114870842
5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-4-amine
CID 80882245
[4-(azocan-1-yl)pyrimidin-2-yl]hydrazine
CID 80932713
1-[2-fluoro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol
CID 63814142

Frequently Asked Questions

What is the IUPAC name of [4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-yl]hydrazine?
The IUPAC name of [4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-yl]hydrazine (CID 80930452) is [4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-yl]hydrazine.
What is the SMILES notation for [4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-yl]hydrazine?
The canonical SMILES for [4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-yl]hydrazine is NNc1nccc(Sc2nnc3n2CCCCC3)n1.
What is the InChIKey of [4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-yl]hydrazine?
The InChIKey is GJXMMKPTWGGVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7S/c12-15-10-13-6-5-9(14-10)19-11-17-16-8-4-2-1-3-7-18(8)11/h5-6H,1-4,7,12H2,(H,13,14,15).
What are the key properties of [4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-yl]hydrazine?
[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-yl]hydrazine has a molecular weight of 277.36 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-yl]hydrazine is sourced from PubChem (CID 80930452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).