(2S)-N-(3-nitrophenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide

C24H18N6O4S — CID 2411535

IUPAC(2S)-N-(3-nitrophenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H18N6O4S/c1-15(21(31)25-16-8-7-11-18(14-16)30(33)34)35-24-27-26-23-28(17-9-3-2-4-10-17)22(32)19-12-5-6-13-20(19)29(23)24/h2-15H,1H3,(H,25,31)/t15-/m0/s1
InChIKeyAKRPRFUJNQYRSG-HNNXBMFYSA-N
MW486.51 g/mol
LogP4.06
Rot. Bonds6

About (2S)-N-(3-nitrophenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide

(2S)-N-(3-nitrophenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide (PubChem CID 2411535) has the molecular formula C24H18N6O4S and a molecular weight of 486.51 g/mol. Its IUPAC name is (2S)-N-(3-nitrophenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-nitrophenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
PubChem CID2411535
Molecular FormulaC24H18N6O4S
Molecular Weight486.51 g/mol
Exact Mass486.11
IUPAC Name(2S)-N-(3-nitrophenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H18N6O4S/c1-15(21(31)25-16-8-7-11-18(14-16)30(33)34)35-24-27-26-23-28(17-9-3-2-4-10-17)22(32)19-12-5-6-13-20(19)29(23)24/h2-15H,1H3,(H,25,31)/t15-/m0/s1
InChIKeyAKRPRFUJNQYRSG-HNNXBMFYSA-N
XLogP4.06
TPSA124.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
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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Related Compounds

(2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2553422
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 3386128
2-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 24501090
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 78763049
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 112780255
(2S)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 41381612
N-(4-methylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21371296
(2S)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanenitrile
CID 7877677
(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 7907611
2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 16512881
2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 16506887
4-(2,5-dimethylphenyl)-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16577902

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-nitrophenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3-nitrophenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide (CID 2411535) is (2S)-N-(3-nitrophenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3-nitrophenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3-nitrophenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide is C[C@H](Sc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-N-(3-nitrophenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide?
The InChIKey is AKRPRFUJNQYRSG-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H18N6O4S/c1-15(21(31)25-16-8-7-11-18(14-16)30(33)34)35-24-27-26-23-28(17-9-3-2-4-10-17)22(32)19-12-5-6-13-20(19)29(23)24/h2-15H,1H3,(H,25,31)/t15-/m0/s1.
What are the key properties of (2S)-N-(3-nitrophenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide?
(2S)-N-(3-nitrophenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide has a molecular weight of 486.51 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-nitrophenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide is sourced from PubChem (CID 2411535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).