ethyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]benzoate

C25H22N6O4S — CID 126195753

IUPACethyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Sc2nnc(-c3ccncc3)n2CC)cc1
InChIInChI=1S/C25H22N6O4S/c1-3-30-23(17-11-13-26-14-12-17)28-29-25(30)36-22-10-9-21(31(33)34)15-19(22)16-27-20-7-5-18(6-8-20)24(32)35-4-2/h5-16H,3-4H2,1-2H3/b27-16+
InChIKeyPYDFJDUOPLDIMP-JVWAILMASA-N
MW502.56 g/mol
LogP5.35
Rot. Bonds9

About ethyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]benzoate

ethyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]benzoate (PubChem CID 126195753) has the molecular formula C25H22N6O4S and a molecular weight of 502.56 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]benzoate
PubChem CID126195753
Molecular FormulaC25H22N6O4S
Molecular Weight502.56 g/mol
Exact Mass502.14
IUPAC Nameethyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Sc2nnc(-c3ccncc3)n2CC)cc1
InChIInChI=1S/C25H22N6O4S/c1-3-30-23(17-11-13-26-14-12-17)28-29-25(30)36-22-10-9-21(31(33)34)15-19(22)16-27-20-7-5-18(6-8-20)24(32)35-4-2/h5-16H,3-4H2,1-2H3/b27-16+
InChIKeyPYDFJDUOPLDIMP-JVWAILMASA-N
XLogP5.35
TPSA125.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]benzoate 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

4-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]methylideneamino]phenol
CID 126194817
[(Z)-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]urea
CID 126201909
propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate
CID 4504807
(6S)-6-tert-butyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126194015
[3-nitro-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-phenylmethanone
CID 55465517
N-(4-methylphenyl)-1-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methanimine
CID 126125677
ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126198434
ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate
CID 91879474
2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1123922
ethyl 2-[[2-cyano-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3571761
(E)-3-[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 126196326
4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate
CID 6940189

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]benzoate (CID 126195753) is ethyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]benzoate is CCOC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Sc2nnc(-c3ccncc3)n2CC)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]benzoate?
The InChIKey is PYDFJDUOPLDIMP-JVWAILMASA-N. The full InChI is InChI=1S/C25H22N6O4S/c1-3-30-23(17-11-13-26-14-12-17)28-29-25(30)36-22-10-9-21(31(33)34)15-19(22)16-27-20-7-5-18(6-8-20)24(32)35-4-2/h5-16H,3-4H2,1-2H3/b27-16+.
What are the key properties of ethyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]benzoate?
ethyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]benzoate has a molecular weight of 502.56 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]benzoate is sourced from PubChem (CID 126195753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).