4-methylsulfanyl-8H-pyrazolo[5,1-d][1,2,5]triazepine

C7H8N4S — CID 146037681

IUPAC4-methylsulfanyl-8H-pyrazolo[5,1-d][1,2,5]triazepine
SMILESCSC1=NN=CCn2nccc21
InChIInChI=1S/C7H8N4S/c1-12-7-6-2-3-9-11(6)5-4-8-10-7/h2-4H,5H2,1H3
InChIKeyMRYLMPQMICLJAQ-UHFFFAOYSA-N
MW180.24 g/mol
LogP0.99
Rot. Bonds

About 4-methylsulfanyl-8H-pyrazolo[5,1-d][1,2,5]triazepine

4-methylsulfanyl-8H-pyrazolo[5,1-d][1,2,5]triazepine (PubChem CID 146037681) has the molecular formula C7H8N4S and a molecular weight of 180.24 g/mol. Its IUPAC name is 4-methylsulfanyl-8H-pyrazolo[5,1-d][1,2,5]triazepine.

Molecular Properties

Compound Name4-methylsulfanyl-8H-pyrazolo[5,1-d][1,2,5]triazepine
PubChem CID146037681
Molecular FormulaC7H8N4S
Molecular Weight180.24 g/mol
Exact Mass180.05
IUPAC Name4-methylsulfanyl-8H-pyrazolo[5,1-d][1,2,5]triazepine
SMILESCSC1=NN=CCn2nccc21
InChIInChI=1S/C7H8N4S/c1-12-7-6-2-3-9-11(6)5-4-8-10-7/h2-4H,5H2,1H3
InChIKeyMRYLMPQMICLJAQ-UHFFFAOYSA-N
XLogP0.99
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 12002774
1-ethyl-5-methyl-1H-pyrazole
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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-8H-pyrazolo[5,1-d][1,2,5]triazepine?
The IUPAC name of 4-methylsulfanyl-8H-pyrazolo[5,1-d][1,2,5]triazepine (CID 146037681) is 4-methylsulfanyl-8H-pyrazolo[5,1-d][1,2,5]triazepine.
What is the SMILES notation for 4-methylsulfanyl-8H-pyrazolo[5,1-d][1,2,5]triazepine?
The canonical SMILES for 4-methylsulfanyl-8H-pyrazolo[5,1-d][1,2,5]triazepine is CSC1=NN=CCn2nccc21.
What is the InChIKey of 4-methylsulfanyl-8H-pyrazolo[5,1-d][1,2,5]triazepine?
The InChIKey is MRYLMPQMICLJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4S/c1-12-7-6-2-3-9-11(6)5-4-8-10-7/h2-4H,5H2,1H3.
What are the key properties of 4-methylsulfanyl-8H-pyrazolo[5,1-d][1,2,5]triazepine?
4-methylsulfanyl-8H-pyrazolo[5,1-d][1,2,5]triazepine has a molecular weight of 180.24 g/mol, XLogP of 0.99, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-8H-pyrazolo[5,1-d][1,2,5]triazepine is sourced from PubChem (CID 146037681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).