4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-5-nitrobenzene-1,2-dicarbonitrile

C18H9N7O2S — CID 5294525

IUPAC4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-5-nitrobenzene-1,2-dicarbonitrile
SMILESCn1c2ccccc2c2nnc(Sc3cc(C#N)c(C#N)cc3[N+](=O)[O-])nc21
InChIInChI=1S/C18H9N7O2S/c1-24-13-5-3-2-4-12(13)16-17(24)21-18(23-22-16)28-15-7-11(9-20)10(8-19)6-14(15)25(26)27/h2-7H,1H3
InChIKeyMNTFGAJVSSGHKC-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.32
Rot. Bonds3

About 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-5-nitrobenzene-1,2-dicarbonitrile

4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-5-nitrobenzene-1,2-dicarbonitrile (PubChem CID 5294525) has the molecular formula C18H9N7O2S and a molecular weight of 387.38 g/mol. Its IUPAC name is 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-5-nitrobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-5-nitrobenzene-1,2-dicarbonitrile
PubChem CID5294525
Molecular FormulaC18H9N7O2S
Molecular Weight387.38 g/mol
Exact Mass387.05
IUPAC Name4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-5-nitrobenzene-1,2-dicarbonitrile
SMILESCn1c2ccccc2c2nnc(Sc3cc(C#N)c(C#N)cc3[N+](=O)[O-])nc21
InChIInChI=1S/C18H9N7O2S/c1-24-13-5-3-2-4-12(13)16-17(24)21-18(23-22-16)28-15-7-11(9-20)10(8-19)6-14(15)25(26)27/h2-7H,1H3
InChIKeyMNTFGAJVSSGHKC-UHFFFAOYSA-N
XLogP3.32
TPSA134.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-5-nitrobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-5-nitrobenzene-1,2-dicarbonitrile (CID 5294525) is 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-5-nitrobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-5-nitrobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-5-nitrobenzene-1,2-dicarbonitrile is Cn1c2ccccc2c2nnc(Sc3cc(C#N)c(C#N)cc3[N+](=O)[O-])nc21.
What is the InChIKey of 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-5-nitrobenzene-1,2-dicarbonitrile?
The InChIKey is MNTFGAJVSSGHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9N7O2S/c1-24-13-5-3-2-4-12(13)16-17(24)21-18(23-22-16)28-15-7-11(9-20)10(8-19)6-14(15)25(26)27/h2-7H,1H3.
What are the key properties of 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-5-nitrobenzene-1,2-dicarbonitrile?
4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-5-nitrobenzene-1,2-dicarbonitrile has a molecular weight of 387.38 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-5-nitrobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 5294525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).