(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide

C25H18F3N5O5S — CID 98418480

IUPAC(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C25H18F3N5O5S/c1-14(23(34)29-19-9-8-17(33(35)36)12-18(19)25(26,27)28)39-24-31-30-22(32(24)16-5-3-2-4-6-16)15-7-10-20-21(11-15)38-13-37-20/h2-12,14H,13H2,1H3,(H,29,34)/t14-/m1/s1
InChIKeyNYNCJUJDDXZMDU-CQSZACIVSA-N
MW557.51 g/mol
LogP5.71
Rot. Bonds7

About (2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide

(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide (PubChem CID 98418480) has the molecular formula C25H18F3N5O5S and a molecular weight of 557.51 g/mol. Its IUPAC name is (2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
PubChem CID98418480
Molecular FormulaC25H18F3N5O5S
Molecular Weight557.51 g/mol
Exact Mass557.10
IUPAC Name(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C25H18F3N5O5S/c1-14(23(34)29-19-9-8-17(33(35)36)12-18(19)25(26,27)28)39-24-31-30-22(32(24)16-5-3-2-4-6-16)15-7-10-20-21(11-15)38-13-37-20/h2-12,14H,13H2,1H3,(H,29,34)/t14-/m1/s1
InChIKeyNYNCJUJDDXZMDU-CQSZACIVSA-N
XLogP5.71
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.51
LogP ≤ 55.71
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'}

Analyze (2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]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

N-(2-methyl-5-nitrophenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3135219
N-(4-methylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21371296
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 4819558
(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 41040938
(2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 8021952
(2R)-N-(2-methyl-5-nitrophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1206437
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2470594
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-2-phenylacetamide
CID 41084100
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25414674
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 92830217
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 46811455
1-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 41208142

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide (CID 98418480) is (2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide is C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of (2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is NYNCJUJDDXZMDU-CQSZACIVSA-N. The full InChI is InChI=1S/C25H18F3N5O5S/c1-14(23(34)29-19-9-8-17(33(35)36)12-18(19)25(26,27)28)39-24-31-30-22(32(24)16-5-3-2-4-6-16)15-7-10-20-21(11-15)38-13-37-20/h2-12,14H,13H2,1H3,(H,29,34)/t14-/m1/s1.
What are the key properties of (2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 557.51 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 98418480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).