(6S)-3-butylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C21H19N5O5S — CID 137237847

IUPAC(6S)-3-butylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1
InChIInChI=1S/C21H19N5O5S/c1-2-3-8-32-21-23-20(27)18-12-6-4-5-7-14(12)22-19(25(18)24-21)13-9-16-17(31-11-30-16)10-15(13)26(28)29/h4-7,9-10,19H,2-3,8,11H2,1H3,(H,23,24,27)/t19-/m0/s1
InChIKeyTUVXEJMTSPLVSG-IBGZPJMESA-N
MW453.48 g/mol
LogP2.00
Rot. Bonds5

About (6S)-3-butylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-3-butylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237847) has the molecular formula C21H19N5O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is (6S)-3-butylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-3-butylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237847
Molecular FormulaC21H19N5O5S
Molecular Weight453.48 g/mol
Exact Mass453.11
IUPAC Name(6S)-3-butylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1
InChIInChI=1S/C21H19N5O5S/c1-2-3-8-32-21-23-20(27)18-12-6-4-5-7-14(12)22-19(25(18)24-21)13-9-16-17(31-11-30-16)10-15(13)26(28)29/h4-7,9-10,19H,2-3,8,11H2,1H3,(H,23,24,27)/t19-/m0/s1
InChIKeyTUVXEJMTSPLVSG-IBGZPJMESA-N
XLogP2.00
TPSA118.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-butylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-3-butylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237847) is (6S)-3-butylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-3-butylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-3-butylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1.
What is the InChIKey of (6S)-3-butylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is TUVXEJMTSPLVSG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19N5O5S/c1-2-3-8-32-21-23-20(27)18-12-6-4-5-7-14(12)22-19(25(18)24-21)13-9-16-17(31-11-30-16)10-15(13)26(28)29/h4-7,9-10,19H,2-3,8,11H2,1H3,(H,23,24,27)/t19-/m0/s1.
What are the key properties of (6S)-3-butylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-3-butylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 453.48 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-butylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).