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

C23H21FN4O2S — CID 3213812

IUPACN-(2-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1occc1-c1nnc(SCC(=O)Nc2ccccc2F)n1C(C)c1ccccc1
InChIInChI=1S/C23H21FN4O2S/c1-15(17-8-4-3-5-9-17)28-22(18-12-13-30-16(18)2)26-27-23(28)31-14-21(29)25-20-11-7-6-10-19(20)24/h3-13,15H,14H2,1-2H3,(H,25,29)
InChIKeyDULSWBHQSOIZPU-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.33
Rot. Bonds7

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

N-(2-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3213812) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3213812
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC NameN-(2-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1occc1-c1nnc(SCC(=O)Nc2ccccc2F)n1C(C)c1ccccc1
InChIInChI=1S/C23H21FN4O2S/c1-15(17-8-4-3-5-9-17)28-22(18-12-13-30-16(18)2)26-27-23(28)31-14-21(29)25-20-11-7-6-10-19(20)24/h3-13,15H,14H2,1-2H3,(H,25,29)
InChIKeyDULSWBHQSOIZPU-UHFFFAOYSA-N
XLogP5.33
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3213812) is N-(2-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2F)n1C(C)c1ccccc1.
What is the InChIKey of N-(2-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DULSWBHQSOIZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c1-15(17-8-4-3-5-9-17)28-22(18-12-13-30-16(18)2)26-27-23(28)31-14-21(29)25-20-11-7-6-10-19(20)24/h3-13,15H,14H2,1-2H3,(H,25,29).
What are the key properties of N-(2-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 436.51 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3213812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).