5-amino-6-(5-nitro-2-phenyl-3-prop-2-enylindol-1-yl)-4,5-dihydro-2H-1,2,4-triazine-3-thione

C20H18N6O2S — CID 90676122

IUPAC5-amino-6-(5-nitro-2-phenyl-3-prop-2-enylindol-1-yl)-4,5-dihydro-2H-1,2,4-triazine-3-thione
SMILESC=CCc1c(-c2ccccc2)n(C2=NNC(=S)NC2N)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C20H18N6O2S/c1-2-6-14-15-11-13(26(27)28)9-10-16(15)25(17(14)12-7-4-3-5-8-12)19-18(21)22-20(29)24-23-19/h2-5,7-11,18H,1,6,21H2,(H2,22,24,29)
InChIKeyIJJLCMWNPWVPEG-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.87
Rot. Bonds4

About 5-amino-6-(5-nitro-2-phenyl-3-prop-2-enylindol-1-yl)-4,5-dihydro-2H-1,2,4-triazine-3-thione

5-amino-6-(5-nitro-2-phenyl-3-prop-2-enylindol-1-yl)-4,5-dihydro-2H-1,2,4-triazine-3-thione (PubChem CID 90676122) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 5-amino-6-(5-nitro-2-phenyl-3-prop-2-enylindol-1-yl)-4,5-dihydro-2H-1,2,4-triazine-3-thione.

Molecular Properties

Compound Name5-amino-6-(5-nitro-2-phenyl-3-prop-2-enylindol-1-yl)-4,5-dihydro-2H-1,2,4-triazine-3-thione
PubChem CID90676122
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name5-amino-6-(5-nitro-2-phenyl-3-prop-2-enylindol-1-yl)-4,5-dihydro-2H-1,2,4-triazine-3-thione
SMILESC=CCc1c(-c2ccccc2)n(C2=NNC(=S)NC2N)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C20H18N6O2S/c1-2-6-14-15-11-13(26(27)28)9-10-16(15)25(17(14)12-7-4-3-5-8-12)19-18(21)22-20(29)24-23-19/h2-5,7-11,18H,1,6,21H2,(H2,22,24,29)
InChIKeyIJJLCMWNPWVPEG-UHFFFAOYSA-N
XLogP2.87
TPSA110.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 5-amino-6-(5-nitro-2-phenyl-3-prop-2-enylindol-1-yl)-4,5-dihydro-2H-1,2,4-triazine-3-thione?
The IUPAC name of 5-amino-6-(5-nitro-2-phenyl-3-prop-2-enylindol-1-yl)-4,5-dihydro-2H-1,2,4-triazine-3-thione (CID 90676122) is 5-amino-6-(5-nitro-2-phenyl-3-prop-2-enylindol-1-yl)-4,5-dihydro-2H-1,2,4-triazine-3-thione.
What is the SMILES notation for 5-amino-6-(5-nitro-2-phenyl-3-prop-2-enylindol-1-yl)-4,5-dihydro-2H-1,2,4-triazine-3-thione?
The canonical SMILES for 5-amino-6-(5-nitro-2-phenyl-3-prop-2-enylindol-1-yl)-4,5-dihydro-2H-1,2,4-triazine-3-thione is C=CCc1c(-c2ccccc2)n(C2=NNC(=S)NC2N)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 5-amino-6-(5-nitro-2-phenyl-3-prop-2-enylindol-1-yl)-4,5-dihydro-2H-1,2,4-triazine-3-thione?
The InChIKey is IJJLCMWNPWVPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-2-6-14-15-11-13(26(27)28)9-10-16(15)25(17(14)12-7-4-3-5-8-12)19-18(21)22-20(29)24-23-19/h2-5,7-11,18H,1,6,21H2,(H2,22,24,29).
What are the key properties of 5-amino-6-(5-nitro-2-phenyl-3-prop-2-enylindol-1-yl)-4,5-dihydro-2H-1,2,4-triazine-3-thione?
5-amino-6-(5-nitro-2-phenyl-3-prop-2-enylindol-1-yl)-4,5-dihydro-2H-1,2,4-triazine-3-thione has a molecular weight of 406.47 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(5-nitro-2-phenyl-3-prop-2-enylindol-1-yl)-4,5-dihydro-2H-1,2,4-triazine-3-thione is sourced from PubChem (CID 90676122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).