N-(4-methoxyphenyl)-2-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide

C22H22N6O5S — CID 4265926

IUPACN-(4-methoxyphenyl)-2-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
SMILESC=CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22N6O5S/c1-3-12-27-19(13-20(29)23-16-6-10-18(33-2)11-7-16)25-26-22(27)34-14-21(30)24-15-4-8-17(9-5-15)28(31)32/h3-11H,1,12-14H2,2H3,(H,23,29)(H,24,30)
InChIKeyBHJQVFCLACWVAY-UHFFFAOYSA-N
MW482.52 g/mol
LogP3.29
Rot. Bonds11

About N-(4-methoxyphenyl)-2-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide

N-(4-methoxyphenyl)-2-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 4265926) has the molecular formula C22H22N6O5S and a molecular weight of 482.52 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
PubChem CID4265926
Molecular FormulaC22H22N6O5S
Molecular Weight482.52 g/mol
Exact Mass482.14
IUPAC NameN-(4-methoxyphenyl)-2-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
SMILESC=CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22N6O5S/c1-3-12-27-19(13-20(29)23-16-6-10-18(33-2)11-7-16)25-26-22(27)34-14-21(30)24-15-4-8-17(9-5-15)28(31)32/h3-11H,1,12-14H2,2H3,(H,23,29)(H,24,30)
InChIKeyBHJQVFCLACWVAY-UHFFFAOYSA-N
XLogP3.29
TPSA141.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3911590
2-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3972882
2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 4288431
2-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 5039423
N-(4-fluorophenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 4539723
2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3138415
2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126363914
N-(2-methoxyphenyl)-2-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 3613099
N-(4-fluorophenyl)-2-[5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 4243373
2-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 2220031
N-(4-methoxyphenyl)-2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 4560836
3-methyl-N-[[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126362321

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide (CID 4265926) is N-(4-methoxyphenyl)-2-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide is C=CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is BHJQVFCLACWVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5S/c1-3-12-27-19(13-20(29)23-16-6-10-18(33-2)11-7-16)25-26-22(27)34-14-21(30)24-15-4-8-17(9-5-15)28(31)32/h3-11H,1,12-14H2,2H3,(H,23,29)(H,24,30).
What are the key properties of N-(4-methoxyphenyl)-2-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?
N-(4-methoxyphenyl)-2-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 482.52 g/mol, XLogP of 3.29, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 4265926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).