N-(furan-2-ylmethyl)-2-[[5-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H19N5O4S — CID 1301356

IUPACN-(furan-2-ylmethyl)-2-[[5-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)NCc1ccco1
InChIInChI=1S/C22H19N5O4S/c28-21(23-14-19-7-4-12-31-19)15-32-22-25-24-20(26(22)17-5-2-1-3-6-17)13-16-8-10-18(11-9-16)27(29)30/h1-12H,13-15H2,(H,23,28)
InChIKeyPVUZWGBGFQBGBE-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.77
Rot. Bonds9

About N-(furan-2-ylmethyl)-2-[[5-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(furan-2-ylmethyl)-2-[[5-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1301356) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[5-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[5-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1301356
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC NameN-(furan-2-ylmethyl)-2-[[5-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)NCc1ccco1
InChIInChI=1S/C22H19N5O4S/c28-21(23-14-19-7-4-12-31-19)15-32-22-25-24-20(26(22)17-5-2-1-3-6-17)13-16-8-10-18(11-9-16)27(29)30/h1-12H,13-15H2,(H,23,28)
InChIKeyPVUZWGBGFQBGBE-UHFFFAOYSA-N
XLogP3.77
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.77
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'}

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Related Compounds

2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 1206641
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 46695491
N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylsulfanylacetamide
CID 5160038
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 42414904
N-[(4-fluorophenyl)methyl]-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742348
N-(furan-2-ylmethyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2660206
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 42741847
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide
CID 69408526
N-(furan-2-ylmethyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1042089
2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 17383145
2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2919141
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 42411528

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[5-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[5-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1301356) is N-(furan-2-ylmethyl)-2-[[5-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[5-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[5-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(Cc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[5-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PVUZWGBGFQBGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c28-21(23-14-19-7-4-12-31-19)15-32-22-25-24-20(26(22)17-5-2-1-3-6-17)13-16-8-10-18(11-9-16)27(29)30/h1-12H,13-15H2,(H,23,28).
What are the key properties of N-(furan-2-ylmethyl)-2-[[5-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[[5-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 449.49 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[5-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1301356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).