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

C16H11N5O2S — CID 6401050

IUPAC3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
SMILESO=[N+]([O-])c1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIInChI=1S/C16H11N5O2S/c22-21(23)11-7-5-10(6-8-11)9-24-16-18-15-14(19-20-16)12-3-1-2-4-13(12)17-15/h1-8H,9H2,(H,17,18,20)
InChIKeyLBEULDKEQQDTAD-UHFFFAOYSA-N
MW337.36 g/mol
LogP3.71
Rot. Bonds4

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

3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole (PubChem CID 6401050) has the molecular formula C16H11N5O2S and a molecular weight of 337.36 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
PubChem CID6401050
Molecular FormulaC16H11N5O2S
Molecular Weight337.36 g/mol
Exact Mass337.06
IUPAC Name3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
SMILESO=[N+]([O-])c1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIInChI=1S/C16H11N5O2S/c22-21(23)11-7-5-10(6-8-11)9-24-16-18-15-14(19-20-16)12-3-1-2-4-13(12)17-15/h1-8H,9H2,(H,17,18,20)
InChIKeyLBEULDKEQQDTAD-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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Related Compounds

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3-[(4-chlorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
CID 5290645
3-Methylbenzyl 5H-[1,2,4]triazino[5,6-b]indol-3-yl sulfide
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3-(benzylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole
CID 5285645
2-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)methyl]benzonitrile
CID 6401059
2H-1,2,4-Triazino(5,6-b)indol-3-amine
CID 5354905
N-Cyclohexyl-2-(9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetamide
CID 6401499
3-[(3-fluorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
CID 6409324
N-(2-Fluoro-benzyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetamide
CID 8296949
5-allyl-3-[(2,1,3-benzoxadiazol-5-ylmethyl)thio]-5H-[1,2,4]triazino[5,6-b]indole
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Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole (CID 6401050) is 3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole is O=[N+]([O-])c1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1.
What is the InChIKey of 3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole?
The InChIKey is LBEULDKEQQDTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2S/c22-21(23)11-7-5-10(6-8-11)9-24-16-18-15-14(19-20-16)12-3-1-2-4-13(12)17-15/h1-8H,9H2,(H,17,18,20).
What are the key properties of 3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole?
3-[(4-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-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 6401050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).