N-(3-fluorophenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H21FN4OS2 — CID 2376355

IUPACN-(3-fluorophenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cc2cccs2)n1CCc1ccccc1)Nc1cccc(F)c1
InChIInChI=1S/C23H21FN4OS2/c24-18-8-4-9-19(14-18)25-22(29)16-31-23-27-26-21(15-20-10-5-13-30-20)28(23)12-11-17-6-2-1-3-7-17/h1-10,13-14H,11-12,15-16H2,(H,25,29)
InChIKeyMHZKTCMHCCTPRT-UHFFFAOYSA-N
MW452.58 g/mol
LogP5.04
Rot. Bonds9

About N-(3-fluorophenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-fluorophenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2376355) has the molecular formula C23H21FN4OS2 and a molecular weight of 452.58 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2376355
Molecular FormulaC23H21FN4OS2
Molecular Weight452.58 g/mol
Exact Mass452.11
IUPAC NameN-(3-fluorophenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cc2cccs2)n1CCc1ccccc1)Nc1cccc(F)c1
InChIInChI=1S/C23H21FN4OS2/c24-18-8-4-9-19(14-18)25-22(29)16-31-23-27-26-21(15-20-10-5-13-30-20)28(23)12-11-17-6-2-1-3-7-17/h1-10,13-14H,11-12,15-16H2,(H,25,29)
InChIKeyMHZKTCMHCCTPRT-UHFFFAOYSA-N
XLogP5.04
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742426
N-(2-phenylethyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2433906
2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 2077609
N'-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 25476646
2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 26927563
N-(furan-2-ylmethyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2439250
ethyl 4-[[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 30008878
1-(5-chlorothiophen-2-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2119434
2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 16508218
N-[4-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112775908
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 7360245
3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 60524439

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2376355) is N-(3-fluorophenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(Cc2cccs2)n1CCc1ccccc1)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MHZKTCMHCCTPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4OS2/c24-18-8-4-9-19(14-18)25-22(29)16-31-23-27-26-21(15-20-10-5-13-30-20)28(23)12-11-17-6-2-1-3-7-17/h1-10,13-14H,11-12,15-16H2,(H,25,29).
What are the key properties of N-(3-fluorophenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-fluorophenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 452.58 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2376355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).