5,8-diamino-3-sulfanylidene-1,2-dihydropyrido[3,2-f][1,2,4]triazepine-7-carbonitrile

C8H7N7S — CID 139236362

IUPAC5,8-diamino-3-sulfanylidene-1,2-dihydropyrido[3,2-f][1,2,4]triazepine-7-carbonitrile
SMILESN#Cc1cc2c(nc1N)NNC(=S)N=C2N
InChIInChI=1S/C8H7N7S/c9-2-3-1-4-6(11)13-8(16)15-14-7(4)12-5(3)10/h1H,(H3,10,12,14)(H3,11,13,15,16)
InChIKeyLDLSUNSVORZCNB-UHFFFAOYSA-N
MW233.26 g/mol
LogP-0.54
Rot. Bonds

About 5,8-diamino-3-sulfanylidene-1,2-dihydropyrido[3,2-f][1,2,4]triazepine-7-carbonitrile

5,8-diamino-3-sulfanylidene-1,2-dihydropyrido[3,2-f][1,2,4]triazepine-7-carbonitrile (PubChem CID 139236362) has the molecular formula C8H7N7S and a molecular weight of 233.26 g/mol. Its IUPAC name is 5,8-diamino-3-sulfanylidene-1,2-dihydropyrido[3,2-f][1,2,4]triazepine-7-carbonitrile.

Molecular Properties

Compound Name5,8-diamino-3-sulfanylidene-1,2-dihydropyrido[3,2-f][1,2,4]triazepine-7-carbonitrile
PubChem CID139236362
Molecular FormulaC8H7N7S
Molecular Weight233.26 g/mol
Exact Mass233.05
IUPAC Name5,8-diamino-3-sulfanylidene-1,2-dihydropyrido[3,2-f][1,2,4]triazepine-7-carbonitrile
SMILESN#Cc1cc2c(nc1N)NNC(=S)N=C2N
InChIInChI=1S/C8H7N7S/c9-2-3-1-4-6(11)13-8(16)15-14-7(4)12-5(3)10/h1H,(H3,10,12,14)(H3,11,13,15,16)
InChIKeyLDLSUNSVORZCNB-UHFFFAOYSA-N
XLogP-0.54
TPSA125.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 5,8-diamino-3-sulfanylidene-1,2-dihydropyrido[3,2-f][1,2,4]triazepine-7-carbonitrile?
The IUPAC name of 5,8-diamino-3-sulfanylidene-1,2-dihydropyrido[3,2-f][1,2,4]triazepine-7-carbonitrile (CID 139236362) is 5,8-diamino-3-sulfanylidene-1,2-dihydropyrido[3,2-f][1,2,4]triazepine-7-carbonitrile.
What is the SMILES notation for 5,8-diamino-3-sulfanylidene-1,2-dihydropyrido[3,2-f][1,2,4]triazepine-7-carbonitrile?
The canonical SMILES for 5,8-diamino-3-sulfanylidene-1,2-dihydropyrido[3,2-f][1,2,4]triazepine-7-carbonitrile is N#Cc1cc2c(nc1N)NNC(=S)N=C2N.
What is the InChIKey of 5,8-diamino-3-sulfanylidene-1,2-dihydropyrido[3,2-f][1,2,4]triazepine-7-carbonitrile?
The InChIKey is LDLSUNSVORZCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N7S/c9-2-3-1-4-6(11)13-8(16)15-14-7(4)12-5(3)10/h1H,(H3,10,12,14)(H3,11,13,15,16).
What are the key properties of 5,8-diamino-3-sulfanylidene-1,2-dihydropyrido[3,2-f][1,2,4]triazepine-7-carbonitrile?
5,8-diamino-3-sulfanylidene-1,2-dihydropyrido[3,2-f][1,2,4]triazepine-7-carbonitrile has a molecular weight of 233.26 g/mol, XLogP of -0.54, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-diamino-3-sulfanylidene-1,2-dihydropyrido[3,2-f][1,2,4]triazepine-7-carbonitrile is sourced from PubChem (CID 139236362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).