(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

C22H18ClN7O4S2 — CID 126196326

IUPAC(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
SMILESCCn1c(Sc2ccc([N+](=O)[O-])cc2/C=C(/Sc2n[nH]c(C)n2)C(=O)O)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C22H18ClN7O4S2/c1-3-29-19(13-5-4-6-15(23)9-13)26-28-22(29)36-17-8-7-16(30(33)34)10-14(17)11-18(20(31)32)35-21-24-12(2)25-27-21/h4-11H,3H2,1-2H3,(H,31,32)(H,24,25,27)/b18-11+
InChIKeyWCNYSMAZCSCELO-WOJGMQOQSA-N
MW544.02 g/mol
LogP5.32
Rot. Bonds9

About (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

(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 (PubChem CID 126196326) has the molecular formula C22H18ClN7O4S2 and a molecular weight of 544.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126196326
Molecular FormulaC22H18ClN7O4S2
Molecular Weight544.02 g/mol
Exact Mass543.06
IUPAC Name(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
SMILESCCn1c(Sc2ccc([N+](=O)[O-])cc2/C=C(/Sc2n[nH]c(C)n2)C(=O)O)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C22H18ClN7O4S2/c1-3-29-19(13-5-4-6-15(23)9-13)26-28-22(29)36-17-8-7-16(30(33)34)10-14(17)11-18(20(31)32)35-21-24-12(2)25-27-21/h4-11H,3H2,1-2H3,(H,31,32)(H,24,25,27)/b18-11+
InChIKeyWCNYSMAZCSCELO-WOJGMQOQSA-N
XLogP5.32
TPSA152.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.02
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
(Z)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid
CID 126199486
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
3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19728528
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 3458661
3-(2-chloro-4-nitrophenyl)sulfanyl-5-methyl-1H-1,2,4-triazole
CID 56772726
3-(4-chlorophenyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-4-pentyl-1,2,4-triazole
CID 102243932
ethyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]benzoate
CID 126195753
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 41232108
2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 21371340
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371345

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=C(/Sc2n[nH]c(C)n2)C(=O)O)nnc1-c1cccc(Cl)c1.
What is the InChIKey of (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?
The InChIKey is WCNYSMAZCSCELO-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H18ClN7O4S2/c1-3-29-19(13-5-4-6-15(23)9-13)26-28-22(29)36-17-8-7-16(30(33)34)10-14(17)11-18(20(31)32)35-21-24-12(2)25-27-21/h4-11H,3H2,1-2H3,(H,31,32)(H,24,25,27)/b18-11+.
What are the key properties of (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?
(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 has a molecular weight of 544.02 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126196326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).