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

C23H18ClN5O4S — CID 137235964

IUPAC(6R)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)N1
InChIInChI=1S/C23H18ClN5O4S/c1-2-11-34-23-26-22(30)20-15-5-3-4-6-17(15)25-21(28(20)27-23)19-10-9-18(33-19)14-8-7-13(29(31)32)12-16(14)24/h3-10,12,21H,2,11H2,1H3,(H,26,27,30)/t21-/m1/s1
InChIKeyUNJGYVBSGHQJGK-OAQYLSRUSA-N
MW495.95 g/mol
LogP3.79
Rot. Bonds5

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

(6R)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137235964) has the molecular formula C23H18ClN5O4S and a molecular weight of 495.95 g/mol. Its IUPAC name is (6R)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137235964
Molecular FormulaC23H18ClN5O4S
Molecular Weight495.95 g/mol
Exact Mass495.08
IUPAC Name(6R)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)N1
InChIInChI=1S/C23H18ClN5O4S/c1-2-11-34-23-26-22(30)20-15-5-3-4-6-17(15)25-21(28(20)27-23)19-10-9-18(33-19)14-8-7-13(29(31)32)12-16(14)24/h3-10,12,21H,2,11H2,1H3,(H,26,27,30)/t21-/m1/s1
InChIKeyUNJGYVBSGHQJGK-OAQYLSRUSA-N
XLogP3.79
TPSA113.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.95
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6R)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137235964) is (6R)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)N1.
What is the InChIKey of (6R)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is UNJGYVBSGHQJGK-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H18ClN5O4S/c1-2-11-34-23-26-22(30)20-15-5-3-4-6-17(15)25-21(28(20)27-23)19-10-9-18(33-19)14-8-7-13(29(31)32)12-16(14)24/h3-10,12,21H,2,11H2,1H3,(H,26,27,30)/t21-/m1/s1.
What are the key properties of (6R)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 495.95 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137235964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).