N-(2-fluorophenyl)-2-[[5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H15FN8O3S — CID 4529363

IUPACN-(2-fluorophenyl)-2-[[5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cn2cnc([N+](=O)[O-])n2)n1-c1ccccc1)Nc1ccccc1F
InChIInChI=1S/C19H15FN8O3S/c20-14-8-4-5-9-15(14)22-17(29)11-32-19-24-23-16(27(19)13-6-2-1-3-7-13)10-26-12-21-18(25-26)28(30)31/h1-9,12H,10-11H2,(H,22,29)
InChIKeySCLADPGYLUTQEL-UHFFFAOYSA-N
MW454.45 g/mol
LogP2.69
Rot. Bonds8

About N-(2-fluorophenyl)-2-[[5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-fluorophenyl)-2-[[5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4529363) has the molecular formula C19H15FN8O3S and a molecular weight of 454.45 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[[5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[[5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4529363
Molecular FormulaC19H15FN8O3S
Molecular Weight454.45 g/mol
Exact Mass454.10
IUPAC NameN-(2-fluorophenyl)-2-[[5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cn2cnc([N+](=O)[O-])n2)n1-c1ccccc1)Nc1ccccc1F
InChIInChI=1S/C19H15FN8O3S/c20-14-8-4-5-9-15(14)22-17(29)11-32-19-24-23-16(27(19)13-6-2-1-3-7-13)10-26-12-21-18(25-26)28(30)31/h1-9,12H,10-11H2,(H,22,29)
InChIKeySCLADPGYLUTQEL-UHFFFAOYSA-N
XLogP2.69
TPSA133.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126096035
2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 17337431
2-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 17019223
2-chloro-6-fluoro-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 3548074
N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2357566
2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3138536
N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042704
N-(2-fluorophenyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 4241104
N-(4-nitrophenyl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137594
2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1079547
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 17137060
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 43868412

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[[5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[[5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4529363) is N-(2-fluorophenyl)-2-[[5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[[5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[[5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(Cn2cnc([N+](=O)[O-])n2)n1-c1ccccc1)Nc1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-2-[[5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SCLADPGYLUTQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN8O3S/c20-14-8-4-5-9-15(14)22-17(29)11-32-19-24-23-16(27(19)13-6-2-1-3-7-13)10-26-12-21-18(25-26)28(30)31/h1-9,12H,10-11H2,(H,22,29).
What are the key properties of N-(2-fluorophenyl)-2-[[5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-fluorophenyl)-2-[[5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 454.45 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[[5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4529363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).