2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide

C17H16N6O3S — CID 78763049

IUPAC2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
SMILESCC(Sc1nnc(-c2ccccc2)n1N)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N6O3S/c1-11(16(24)19-13-8-5-9-14(10-13)23(25)26)27-17-21-20-15(22(17)18)12-6-3-2-4-7-12/h2-11H,18H2,1H3,(H,19,24)
InChIKeyMNIXLTSDNSSOLZ-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.69
Rot. Bonds6

About 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide

2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide (PubChem CID 78763049) has the molecular formula C17H16N6O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
PubChem CID78763049
Molecular FormulaC17H16N6O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
SMILESCC(Sc1nnc(-c2ccccc2)n1N)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N6O3S/c1-11(16(24)19-13-8-5-9-14(10-13)23(25)26)27-17-21-20-15(22(17)18)12-6-3-2-4-7-12/h2-11H,18H2,1H3,(H,19,24)
InChIKeyMNIXLTSDNSSOLZ-UHFFFAOYSA-N
XLogP2.69
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
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 2-[(4-amino-5-phenyl-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

(2S)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 2603126
(2R)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 41101114
N-(4-methylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21371296
(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 2706362
(2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2553422
(2R)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 1304361
(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7879523
(2S)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 7769926
(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 7907611
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 51244965
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 46619376
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 3127704

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide?
The IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide (CID 78763049) is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide?
The canonical SMILES for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide is CC(Sc1nnc(-c2ccccc2)n1N)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide?
The InChIKey is MNIXLTSDNSSOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S/c1-11(16(24)19-13-8-5-9-14(10-13)23(25)26)27-17-21-20-15(22(17)18)12-6-3-2-4-7-12/h2-11H,18H2,1H3,(H,19,24).
What are the key properties of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide?
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide has a molecular weight of 384.42 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 78763049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).