3-[(2-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole

C16H11N5O2S — CID 8916493

IUPAC3-[(2-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
SMILESO=[N+]([O-])c1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C16H11N5O2S/c22-21(23)13-8-4-1-5-10(13)9-24-16-18-15-14(19-20-16)11-6-2-3-7-12(11)17-15/h1-8H,9H2,(H,17,18,20)
InChIKeyNIJADCSGFNKVBY-UHFFFAOYSA-N
MW337.36 g/mol
LogP3.71
Rot. Bonds4

About 3-[(2-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole

3-[(2-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole (PubChem CID 8916493) has the molecular formula C16H11N5O2S and a molecular weight of 337.36 g/mol. Its IUPAC name is 3-[(2-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-[(2-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
PubChem CID8916493
Molecular FormulaC16H11N5O2S
Molecular Weight337.36 g/mol
Exact Mass337.06
IUPAC Name3-[(2-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
SMILESO=[N+]([O-])c1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C16H11N5O2S/c22-21(23)13-8-4-1-5-10(13)9-24-16-18-15-14(19-20-16)11-6-2-3-7-12(11)17-15/h1-8H,9H2,(H,17,18,20)
InChIKeyNIJADCSGFNKVBY-UHFFFAOYSA-N
XLogP3.71
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[(2-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-[(2-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole (CID 8916493) is 3-[(2-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-[(2-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-[(2-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole is O=[N+]([O-])c1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12.
What is the InChIKey of 3-[(2-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole?
The InChIKey is NIJADCSGFNKVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2S/c22-21(23)13-8-4-1-5-10(13)9-24-16-18-15-14(19-20-16)11-6-2-3-7-12(11)17-15/h1-8H,9H2,(H,17,18,20).
What are the key properties of 3-[(2-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole?
3-[(2-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole has a molecular weight of 337.36 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 8916493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).