1-(5-amino-3-sulfanylidene-4,5-dihydro-2H-1,2,4-triazin-6-yl)-5-nitro-2-phenylindole-3-sulfonamide

C17H15N7O4S2 — CID 90676132

IUPAC1-(5-amino-3-sulfanylidene-4,5-dihydro-2H-1,2,4-triazin-6-yl)-5-nitro-2-phenylindole-3-sulfonamide
SMILESNC1NC(=S)NN=C1n1c(-c2ccccc2)c(S(N)(=O)=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H15N7O4S2/c18-15-16(21-22-17(29)20-15)23-12-7-6-10(24(25)26)8-11(12)14(30(19,27)28)13(23)9-4-2-1-3-5-9/h1-8,15H,18H2,(H2,19,27,28)(H2,20,22,29)
InChIKeyKPRRJAHMXDHGIT-UHFFFAOYSA-N
MW445.49 g/mol
LogP0.79
Rot. Bonds3

About 1-(5-amino-3-sulfanylidene-4,5-dihydro-2H-1,2,4-triazin-6-yl)-5-nitro-2-phenylindole-3-sulfonamide

1-(5-amino-3-sulfanylidene-4,5-dihydro-2H-1,2,4-triazin-6-yl)-5-nitro-2-phenylindole-3-sulfonamide (PubChem CID 90676132) has the molecular formula C17H15N7O4S2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 1-(5-amino-3-sulfanylidene-4,5-dihydro-2H-1,2,4-triazin-6-yl)-5-nitro-2-phenylindole-3-sulfonamide.

Molecular Properties

Compound Name1-(5-amino-3-sulfanylidene-4,5-dihydro-2H-1,2,4-triazin-6-yl)-5-nitro-2-phenylindole-3-sulfonamide
PubChem CID90676132
Molecular FormulaC17H15N7O4S2
Molecular Weight445.49 g/mol
Exact Mass445.06
IUPAC Name1-(5-amino-3-sulfanylidene-4,5-dihydro-2H-1,2,4-triazin-6-yl)-5-nitro-2-phenylindole-3-sulfonamide
SMILESNC1NC(=S)NN=C1n1c(-c2ccccc2)c(S(N)(=O)=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H15N7O4S2/c18-15-16(21-22-17(29)20-15)23-12-7-6-10(24(25)26)8-11(12)14(30(19,27)28)13(23)9-4-2-1-3-5-9/h1-8,15H,18H2,(H2,19,27,28)(H2,20,22,29)
InChIKeyKPRRJAHMXDHGIT-UHFFFAOYSA-N
XLogP0.79
TPSA170.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-3-sulfanylidene-4,5-dihydro-2H-1,2,4-triazin-6-yl)-5-nitro-2-phenylindole-3-sulfonamide?
The IUPAC name of 1-(5-amino-3-sulfanylidene-4,5-dihydro-2H-1,2,4-triazin-6-yl)-5-nitro-2-phenylindole-3-sulfonamide (CID 90676132) is 1-(5-amino-3-sulfanylidene-4,5-dihydro-2H-1,2,4-triazin-6-yl)-5-nitro-2-phenylindole-3-sulfonamide.
What is the SMILES notation for 1-(5-amino-3-sulfanylidene-4,5-dihydro-2H-1,2,4-triazin-6-yl)-5-nitro-2-phenylindole-3-sulfonamide?
The canonical SMILES for 1-(5-amino-3-sulfanylidene-4,5-dihydro-2H-1,2,4-triazin-6-yl)-5-nitro-2-phenylindole-3-sulfonamide is NC1NC(=S)NN=C1n1c(-c2ccccc2)c(S(N)(=O)=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(5-amino-3-sulfanylidene-4,5-dihydro-2H-1,2,4-triazin-6-yl)-5-nitro-2-phenylindole-3-sulfonamide?
The InChIKey is KPRRJAHMXDHGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O4S2/c18-15-16(21-22-17(29)20-15)23-12-7-6-10(24(25)26)8-11(12)14(30(19,27)28)13(23)9-4-2-1-3-5-9/h1-8,15H,18H2,(H2,19,27,28)(H2,20,22,29).
What are the key properties of 1-(5-amino-3-sulfanylidene-4,5-dihydro-2H-1,2,4-triazin-6-yl)-5-nitro-2-phenylindole-3-sulfonamide?
1-(5-amino-3-sulfanylidene-4,5-dihydro-2H-1,2,4-triazin-6-yl)-5-nitro-2-phenylindole-3-sulfonamide has a molecular weight of 445.49 g/mol, XLogP of 0.79, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-3-sulfanylidene-4,5-dihydro-2H-1,2,4-triazin-6-yl)-5-nitro-2-phenylindole-3-sulfonamide is sourced from PubChem (CID 90676132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).