(2R)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide

C24H22N6O3S — CID 41101114

IUPAC(2R)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
SMILESCCc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C24H22N6O3S/c1-3-17-7-9-20(10-8-17)29-22(18-11-13-25-14-12-18)27-28-24(29)34-16(2)23(31)26-19-5-4-6-21(15-19)30(32)33/h4-16H,3H2,1-2H3,(H,26,31)/t16-/m1/s1
InChIKeyJXQJUCBEJXBRCD-MRXNPFEDSA-N
MW474.55 g/mol
LogP4.92
Rot. Bonds8

About (2R)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide

(2R)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide (PubChem CID 41101114) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is (2R)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
PubChem CID41101114
Molecular FormulaC24H22N6O3S
Molecular Weight474.55 g/mol
Exact Mass474.15
IUPAC Name(2R)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
SMILESCCc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C24H22N6O3S/c1-3-17-7-9-20(10-8-17)29-22(18-11-13-25-14-12-18)27-28-24(29)34-16(2)23(31)26-19-5-4-6-21(15-19)30(32)33/h4-16H,3H2,1-2H3,(H,26,31)/t16-/m1/s1
InChIKeyJXQJUCBEJXBRCD-MRXNPFEDSA-N
XLogP4.92
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.92
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 (2R)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 78763049
N-(3-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24559199
N-(4-methylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21371296
(2S)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 2603126
N-(2-methyl-5-nitrophenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3135219
(2S)-N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25380446
(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 2706362
N-(3,5-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16513964
(2R)-N-(2-methyl-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1132459
(2R)-N-(2-methyl-5-nitrophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1206437
N-(3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55317528
(2S)-N-(2-chloro-5-nitrophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41165846

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide (CID 41101114) is (2R)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide is CCc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)nnc2-c2ccncc2)cc1.
What is the InChIKey of (2R)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide?
The InChIKey is JXQJUCBEJXBRCD-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-3-17-7-9-20(10-8-17)29-22(18-11-13-25-14-12-18)27-28-24(29)34-16(2)23(31)26-19-5-4-6-21(15-19)30(32)33/h4-16H,3H2,1-2H3,(H,26,31)/t16-/m1/s1.
What are the key properties of (2R)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide?
(2R)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide has a molecular weight of 474.55 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 41101114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).