2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide

C22H19N5O4S — CID 55485114

IUPAC2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)C(Sc2nncn2Cc2ccco2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H19N5O4S/c1-15-9-10-18(19(12-15)27(29)30)24-21(28)20(16-6-3-2-4-7-16)32-22-25-23-14-26(22)13-17-8-5-11-31-17/h2-12,14,20H,13H2,1H3,(H,24,28)
InChIKeyGYPQXTYHSAFFEQ-UHFFFAOYSA-N
MW449.49 g/mol
LogP4.61
Rot. Bonds8

About 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide

2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide (PubChem CID 55485114) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
PubChem CID55485114
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC Name2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)C(Sc2nncn2Cc2ccco2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H19N5O4S/c1-15-9-10-18(19(12-15)27(29)30)24-21(28)20(16-6-3-2-4-7-16)32-22-25-23-14-26(22)13-17-8-5-11-31-17/h2-12,14,20H,13H2,1H3,(H,24,28)
InChIKeyGYPQXTYHSAFFEQ-UHFFFAOYSA-N
XLogP4.61
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide with MolForge

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Related Compounds

(2R)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352393
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 46509565
(2R)-N-(4-methyl-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 7365292
(2R)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 30096086
4-(furan-2-ylmethyl)-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 51302426
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 7760120
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486666
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 16960159
N-(2-chloro-4-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18283079
2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 19060717
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 51300461
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 3611573

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide (CID 55485114) is 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide is Cc1ccc(NC(=O)C(Sc2nncn2Cc2ccco2)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?
The InChIKey is GYPQXTYHSAFFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c1-15-9-10-18(19(12-15)27(29)30)24-21(28)20(16-6-3-2-4-7-16)32-22-25-23-14-26(22)13-17-8-5-11-31-17/h2-12,14,20H,13H2,1H3,(H,24,28).
What are the key properties of 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide has a molecular weight of 449.49 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide is sourced from PubChem (CID 55485114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).