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

C24H21N5O4S — CID 137236954

IUPAC(6S)-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N1
InChIInChI=1S/C24H21N5O4S/c1-2-3-13-34-24-26-23(30)21-17-9-4-5-10-18(17)25-22(28(21)27-24)20-12-11-19(33-20)15-7-6-8-16(14-15)29(31)32/h4-12,14,22H,2-3,13H2,1H3,(H,26,27,30)/t22-/m0/s1
InChIKeyIKFKZCZWHSDHGE-QFIPXVFZSA-N
MW475.53 g/mol
LogP3.53
Rot. Bonds6

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

(6S)-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236954) has the molecular formula C24H21N5O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is (6S)-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236954
Molecular FormulaC24H21N5O4S
Molecular Weight475.53 g/mol
Exact Mass475.13
IUPAC Name(6S)-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N1
InChIInChI=1S/C24H21N5O4S/c1-2-3-13-34-24-26-23(30)21-17-9-4-5-10-18(17)25-22(28(21)27-24)20-12-11-19(33-20)15-7-6-8-16(14-15)29(31)32/h4-12,14,22H,2-3,13H2,1H3,(H,26,27,30)/t22-/m0/s1
InChIKeyIKFKZCZWHSDHGE-QFIPXVFZSA-N
XLogP3.53
TPSA113.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[5-(3-nitrophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236954) is (6S)-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N1.
What is the InChIKey of (6S)-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is IKFKZCZWHSDHGE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21N5O4S/c1-2-3-13-34-24-26-23(30)21-17-9-4-5-10-18(17)25-22(28(21)27-24)20-12-11-19(33-20)15-7-6-8-16(14-15)29(31)32/h4-12,14,22H,2-3,13H2,1H3,(H,26,27,30)/t22-/m0/s1.
What are the key properties of (6S)-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 475.53 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).