4,6,11-triamino-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile

C10H7N7S — CID 3388987

IUPAC4,6,11-triamino-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile
SMILESN#Cc1cc2c(nc1N)sc1c(N)nc(N)nc12
InChIInChI=1S/C10H7N7S/c11-2-3-1-4-5-6(8(13)17-10(14)15-5)18-9(4)16-7(3)12/h1H,(H2,12,16)(H4,13,14,15,17)
InChIKeyYNBPBCOHXAZXMA-UHFFFAOYSA-N
MW257.28 g/mol
LogP0.86
Rot. Bonds

About 4,6,11-triamino-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile

4,6,11-triamino-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile (PubChem CID 3388987) has the molecular formula C10H7N7S and a molecular weight of 257.28 g/mol. Its IUPAC name is 4,6,11-triamino-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile.

Molecular Properties

Compound Name4,6,11-triamino-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile
PubChem CID3388987
Molecular FormulaC10H7N7S
Molecular Weight257.28 g/mol
Exact Mass257.05
IUPAC Name4,6,11-triamino-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile
SMILESN#Cc1cc2c(nc1N)sc1c(N)nc(N)nc12
InChIInChI=1S/C10H7N7S/c11-2-3-1-4-5-6(8(13)17-10(14)15-5)18-9(4)16-7(3)12/h1H,(H2,12,16)(H4,13,14,15,17)
InChIKeyYNBPBCOHXAZXMA-UHFFFAOYSA-N
XLogP0.86
TPSA140.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4,6,11-triamino-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6,11-triamino-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile?
The IUPAC name of 4,6,11-triamino-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile (CID 3388987) is 4,6,11-triamino-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile.
What is the SMILES notation for 4,6,11-triamino-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile?
The canonical SMILES for 4,6,11-triamino-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile is N#Cc1cc2c(nc1N)sc1c(N)nc(N)nc12.
What is the InChIKey of 4,6,11-triamino-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile?
The InChIKey is YNBPBCOHXAZXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N7S/c11-2-3-1-4-5-6(8(13)17-10(14)15-5)18-9(4)16-7(3)12/h1H,(H2,12,16)(H4,13,14,15,17).
What are the key properties of 4,6,11-triamino-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile?
4,6,11-triamino-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile has a molecular weight of 257.28 g/mol, XLogP of 0.86, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,11-triamino-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile is sourced from PubChem (CID 3388987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).