2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide

C21H23FN6O3S — CID 3438874

IUPAC2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide
SMILESCC(c1nnc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C21H23FN6O3S/c1-14(26(2)3)20-24-25-21(27(20)12-15-7-5-4-6-8-15)32-13-19(29)23-18-11-16(28(30)31)9-10-17(18)22/h4-11,14H,12-13H2,1-3H3,(H,23,29)
InChIKeyCNHNYFWGNGJGKS-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.73
Rot. Bonds9

About 2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide

2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide (PubChem CID 3438874) has the molecular formula C21H23FN6O3S and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide
PubChem CID3438874
Molecular FormulaC21H23FN6O3S
Molecular Weight458.52 g/mol
Exact Mass458.15
IUPAC Name2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide
SMILESCC(c1nnc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C21H23FN6O3S/c1-14(26(2)3)20-24-25-21(27(20)12-15-7-5-4-6-8-15)32-13-19(29)23-18-11-16(28(30)31)9-10-17(18)22/h4-11,14H,12-13H2,1-3H3,(H,23,29)
InChIKeyCNHNYFWGNGJGKS-UHFFFAOYSA-N
XLogP3.73
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide (CID 3438874) is 2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide is CC(c1nnc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)n1Cc1ccccc1)N(C)C.
What is the InChIKey of 2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide?
The InChIKey is CNHNYFWGNGJGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3S/c1-14(26(2)3)20-24-25-21(27(20)12-15-7-5-4-6-8-15)32-13-19(29)23-18-11-16(28(30)31)9-10-17(18)22/h4-11,14H,12-13H2,1-3H3,(H,23,29).
What are the key properties of 2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide?
2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide has a molecular weight of 458.52 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide is sourced from PubChem (CID 3438874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).