2-[[4-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]amino]-4-oxobutyl]disulfanyl]ethyl nitrate

C15H18Cl2N6O4S2 — CID 58502609

IUPAC2-[[4-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]amino]-4-oxobutyl]disulfanyl]ethyl nitrate
SMILESNC1=C(c2cccc(Cl)c2Cl)NNC(NC(=O)CCCSSCCO[N+](=O)[O-])=N1
InChIInChI=1S/C15H18Cl2N6O4S2/c16-10-4-1-3-9(12(10)17)13-14(18)20-15(22-21-13)19-11(24)5-2-7-28-29-8-6-27-23(25)26/h1,3-4,21H,2,5-8,18H2,(H2,19,20,22,24)
InChIKeyOQBZNTWKXUTFFT-UHFFFAOYSA-N
MW481.39 g/mol
LogP2.53
Rot. Bonds10

About 2-[[4-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]amino]-4-oxobutyl]disulfanyl]ethyl nitrate

2-[[4-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]amino]-4-oxobutyl]disulfanyl]ethyl nitrate (PubChem CID 58502609) has the molecular formula C15H18Cl2N6O4S2 and a molecular weight of 481.39 g/mol. Its IUPAC name is 2-[[4-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]amino]-4-oxobutyl]disulfanyl]ethyl nitrate.

Molecular Properties

Compound Name2-[[4-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]amino]-4-oxobutyl]disulfanyl]ethyl nitrate
PubChem CID58502609
Molecular FormulaC15H18Cl2N6O4S2
Molecular Weight481.39 g/mol
Exact Mass480.02
IUPAC Name2-[[4-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]amino]-4-oxobutyl]disulfanyl]ethyl nitrate
SMILESNC1=C(c2cccc(Cl)c2Cl)NNC(NC(=O)CCCSSCCO[N+](=O)[O-])=N1
InChIInChI=1S/C15H18Cl2N6O4S2/c16-10-4-1-3-9(12(10)17)13-14(18)20-15(22-21-13)19-11(24)5-2-7-28-29-8-6-27-23(25)26/h1,3-4,21H,2,5-8,18H2,(H2,19,20,22,24)
InChIKeyOQBZNTWKXUTFFT-UHFFFAOYSA-N
XLogP2.53
TPSA143.91 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[4-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]amino]-4-oxobutyl]disulfanyl]ethyl nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]amino]-4-oxobutyl]disulfanyl]ethyl nitrate?
The IUPAC name of 2-[[4-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]amino]-4-oxobutyl]disulfanyl]ethyl nitrate (CID 58502609) is 2-[[4-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]amino]-4-oxobutyl]disulfanyl]ethyl nitrate.
What is the SMILES notation for 2-[[4-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]amino]-4-oxobutyl]disulfanyl]ethyl nitrate?
The canonical SMILES for 2-[[4-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]amino]-4-oxobutyl]disulfanyl]ethyl nitrate is NC1=C(c2cccc(Cl)c2Cl)NNC(NC(=O)CCCSSCCO[N+](=O)[O-])=N1.
What is the InChIKey of 2-[[4-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]amino]-4-oxobutyl]disulfanyl]ethyl nitrate?
The InChIKey is OQBZNTWKXUTFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N6O4S2/c16-10-4-1-3-9(12(10)17)13-14(18)20-15(22-21-13)19-11(24)5-2-7-28-29-8-6-27-23(25)26/h1,3-4,21H,2,5-8,18H2,(H2,19,20,22,24).
What are the key properties of 2-[[4-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]amino]-4-oxobutyl]disulfanyl]ethyl nitrate?
2-[[4-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]amino]-4-oxobutyl]disulfanyl]ethyl nitrate has a molecular weight of 481.39 g/mol, XLogP of 2.53, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]amino]-4-oxobutyl]disulfanyl]ethyl nitrate is sourced from PubChem (CID 58502609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).