2-sulfanylidene-3,4-dihydro-1H-pyrido[2,3-e][1,2,4]triazepin-5-one

C7H6N4OS — CID 11819943

IUPAC2-sulfanylidene-3,4-dihydro-1H-pyrido[2,3-e][1,2,4]triazepin-5-one
SMILESO=C1NNC(=S)Nc2ncccc21
InChIInChI=1S/C7H6N4OS/c12-6-4-2-1-3-8-5(4)9-7(13)11-10-6/h1-3H,(H,10,12)(H2,8,9,11,13)
InChIKeyAIOZRJDQAXVFNK-UHFFFAOYSA-N
MW194.22 g/mol
LogP0.03
Rot. Bonds

About 2-sulfanylidene-3,4-dihydro-1H-pyrido[2,3-e][1,2,4]triazepin-5-one

2-sulfanylidene-3,4-dihydro-1H-pyrido[2,3-e][1,2,4]triazepin-5-one (PubChem CID 11819943) has the molecular formula C7H6N4OS and a molecular weight of 194.22 g/mol. Its IUPAC name is 2-sulfanylidene-3,4-dihydro-1H-pyrido[2,3-e][1,2,4]triazepin-5-one.

Molecular Properties

Compound Name2-sulfanylidene-3,4-dihydro-1H-pyrido[2,3-e][1,2,4]triazepin-5-one
PubChem CID11819943
Molecular FormulaC7H6N4OS
Molecular Weight194.22 g/mol
Exact Mass194.03
IUPAC Name2-sulfanylidene-3,4-dihydro-1H-pyrido[2,3-e][1,2,4]triazepin-5-one
SMILESO=C1NNC(=S)Nc2ncccc21
InChIInChI=1S/C7H6N4OS/c12-6-4-2-1-3-8-5(4)9-7(13)11-10-6/h1-3H,(H,10,12)(H2,8,9,11,13)
InChIKeyAIOZRJDQAXVFNK-UHFFFAOYSA-N
XLogP0.03
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3,4-dihydro-1H-pyrido[2,3-e][1,2,4]triazepin-5-one?
The IUPAC name of 2-sulfanylidene-3,4-dihydro-1H-pyrido[2,3-e][1,2,4]triazepin-5-one (CID 11819943) is 2-sulfanylidene-3,4-dihydro-1H-pyrido[2,3-e][1,2,4]triazepin-5-one.
What is the SMILES notation for 2-sulfanylidene-3,4-dihydro-1H-pyrido[2,3-e][1,2,4]triazepin-5-one?
The canonical SMILES for 2-sulfanylidene-3,4-dihydro-1H-pyrido[2,3-e][1,2,4]triazepin-5-one is O=C1NNC(=S)Nc2ncccc21.
What is the InChIKey of 2-sulfanylidene-3,4-dihydro-1H-pyrido[2,3-e][1,2,4]triazepin-5-one?
The InChIKey is AIOZRJDQAXVFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4OS/c12-6-4-2-1-3-8-5(4)9-7(13)11-10-6/h1-3H,(H,10,12)(H2,8,9,11,13).
What are the key properties of 2-sulfanylidene-3,4-dihydro-1H-pyrido[2,3-e][1,2,4]triazepin-5-one?
2-sulfanylidene-3,4-dihydro-1H-pyrido[2,3-e][1,2,4]triazepin-5-one has a molecular weight of 194.22 g/mol, XLogP of 0.03, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3,4-dihydro-1H-pyrido[2,3-e][1,2,4]triazepin-5-one is sourced from PubChem (CID 11819943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).