(2S)-1-morpholin-4-yl-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butan-1-one

C23H22N6O4S — CID 92694622

IUPAC(2S)-1-morpholin-4-yl-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butan-1-one
SMILESCC[C@H](Sc1nc2ccccc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn12)C(=O)N1CCOCC1
InChIInChI=1S/C23H22N6O4S/c1-2-19(22(30)27-11-13-33-14-12-27)34-23-24-18-6-4-3-5-17(18)21-25-20(26-28(21)23)15-7-9-16(10-8-15)29(31)32/h3-10,19H,2,11-14H2,1H3/t19-/m0/s1
InChIKeyHOROMRZOUDMUSD-IBGZPJMESA-N
MW478.53 g/mol
LogP3.58
Rot. Bonds6

About (2S)-1-morpholin-4-yl-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butan-1-one

(2S)-1-morpholin-4-yl-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butan-1-one (PubChem CID 92694622) has the molecular formula C23H22N6O4S and a molecular weight of 478.53 g/mol. Its IUPAC name is (2S)-1-morpholin-4-yl-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butan-1-one.

Molecular Properties

Compound Name(2S)-1-morpholin-4-yl-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butan-1-one
PubChem CID92694622
Molecular FormulaC23H22N6O4S
Molecular Weight478.53 g/mol
Exact Mass478.14
IUPAC Name(2S)-1-morpholin-4-yl-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butan-1-one
SMILESCC[C@H](Sc1nc2ccccc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn12)C(=O)N1CCOCC1
InChIInChI=1S/C23H22N6O4S/c1-2-19(22(30)27-11-13-33-14-12-27)34-23-24-18-6-4-3-5-17(18)21-25-20(26-28(21)23)15-7-9-16(10-8-15)29(31)32/h3-10,19H,2,11-14H2,1H3/t19-/m0/s1
InChIKeyHOROMRZOUDMUSD-IBGZPJMESA-N
XLogP3.58
TPSA115.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 (2S)-1-morpholin-4-yl-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butan-1-one?
The IUPAC name of (2S)-1-morpholin-4-yl-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butan-1-one (CID 92694622) is (2S)-1-morpholin-4-yl-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butan-1-one.
What is the SMILES notation for (2S)-1-morpholin-4-yl-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butan-1-one?
The canonical SMILES for (2S)-1-morpholin-4-yl-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butan-1-one is CC[C@H](Sc1nc2ccccc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn12)C(=O)N1CCOCC1.
What is the InChIKey of (2S)-1-morpholin-4-yl-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butan-1-one?
The InChIKey is HOROMRZOUDMUSD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22N6O4S/c1-2-19(22(30)27-11-13-33-14-12-27)34-23-24-18-6-4-3-5-17(18)21-25-20(26-28(21)23)15-7-9-16(10-8-15)29(31)32/h3-10,19H,2,11-14H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-1-morpholin-4-yl-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butan-1-one?
(2S)-1-morpholin-4-yl-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butan-1-one has a molecular weight of 478.53 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-morpholin-4-yl-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 92694622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).