(6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C22H23N5O3S — CID 137235715

IUPAC(6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cccc([N+](=O)[O-])c2)C(=O)N1
InChIInChI=1S/C22H23N5O3S/c1-2-3-4-7-13-31-22-24-21(28)19-17-11-5-6-12-18(17)23-20(26(19)25-22)15-9-8-10-16(14-15)27(29)30/h5-6,8-12,14,20H,2-4,7,13H2,1H3,(H,24,25,28)/t20-/m0/s1
InChIKeyQIJYSCNLHZUXGN-FQEVSTJZSA-N
MW437.53 g/mol
LogP3.05
Rot. Bonds7

About (6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137235715) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is (6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137235715
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name(6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cccc([N+](=O)[O-])c2)C(=O)N1
InChIInChI=1S/C22H23N5O3S/c1-2-3-4-7-13-31-22-24-21(28)19-17-11-5-6-12-18(17)23-20(26(19)25-22)15-9-8-10-16(14-15)27(29)30/h5-6,8-12,14,20H,2-4,7,13H2,1H3,(H,24,25,28)/t20-/m0/s1
InChIKeyQIJYSCNLHZUXGN-FQEVSTJZSA-N
XLogP3.05
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one 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 (6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137235715) is (6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cccc([N+](=O)[O-])c2)C(=O)N1.
What is the InChIKey of (6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is QIJYSCNLHZUXGN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-2-3-4-7-13-31-22-24-21(28)19-17-11-5-6-12-18(17)23-20(26(19)25-22)15-9-8-10-16(14-15)27(29)30/h5-6,8-12,14,20H,2-4,7,13H2,1H3,(H,24,25,28)/t20-/m0/s1.
What are the key properties of (6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 437.53 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-hexylsulfanyl-6-(3-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137235715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).