2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide

C22H22N6O4S — CID 6506965

IUPAC2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
SMILESCCn1c(SCC(=O)N/N=C\C=C/c2ccccc2[N+](=O)[O-])nnc1-c1ccc(OC)cc1
InChIInChI=1S/C22H22N6O4S/c1-3-27-21(17-10-12-18(32-2)13-11-17)25-26-22(27)33-15-20(29)24-23-14-6-8-16-7-4-5-9-19(16)28(30)31/h4-14H,3,15H2,1-2H3,(H,24,29)/b8-6-,23-14-
InChIKeyBRHAHRWMYXBSMZ-USQLSXKFSA-N
MW466.52 g/mol
LogP3.79
Rot. Bonds10

About 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide

2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide (PubChem CID 6506965) has the molecular formula C22H22N6O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
PubChem CID6506965
Molecular FormulaC22H22N6O4S
Molecular Weight466.52 g/mol
Exact Mass466.14
IUPAC Name2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
SMILESCCn1c(SCC(=O)N/N=C\C=C/c2ccccc2[N+](=O)[O-])nnc1-c1ccc(OC)cc1
InChIInChI=1S/C22H22N6O4S/c1-3-27-21(17-10-12-18(32-2)13-11-17)25-26-22(27)33-15-20(29)24-23-14-6-8-16-7-4-5-9-19(16)28(30)31/h4-14H,3,15H2,1-2H3,(H,24,29)/b8-6-,23-14-
InChIKeyBRHAHRWMYXBSMZ-USQLSXKFSA-N
XLogP3.79
TPSA124.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
CID 6866044
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
CID 3680614
2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
CID 3645533
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
CID 6786388
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide
CID 3784739
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide
CID 6886273
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 6887081
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
CID 11958740
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6887526
N-[(E)-(2-bromophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6884934
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
CID 6887922
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
CID 98145160

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?
The IUPAC name of 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide (CID 6506965) is 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide is CCn1c(SCC(=O)N/N=C\C=C/c2ccccc2[N+](=O)[O-])nnc1-c1ccc(OC)cc1.
What is the InChIKey of 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?
The InChIKey is BRHAHRWMYXBSMZ-USQLSXKFSA-N. The full InChI is InChI=1S/C22H22N6O4S/c1-3-27-21(17-10-12-18(32-2)13-11-17)25-26-22(27)33-15-20(29)24-23-14-6-8-16-7-4-5-9-19(16)28(30)31/h4-14H,3,15H2,1-2H3,(H,24,29)/b8-6-,23-14-.
What are the key properties of 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide has a molecular weight of 466.52 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide is sourced from PubChem (CID 6506965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).