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

C23H19FN4O2S — CID 1373291

IUPACN-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1
InChIInChI=1S/C23H19FN4O2S/c1-30-20-10-6-5-9-19(20)28-22(16-7-3-2-4-8-16)26-27-23(28)31-15-21(29)25-18-13-11-17(24)12-14-18/h2-14H,15H2,1H3,(H,25,29)
InChIKeyMSEGMUNYOGNWDU-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.81
Rot. Bonds7

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

N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1373291) has the molecular formula C23H19FN4O2S and a molecular weight of 434.50 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1373291
Molecular FormulaC23H19FN4O2S
Molecular Weight434.50 g/mol
Exact Mass434.12
IUPAC NameN-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1
InChIInChI=1S/C23H19FN4O2S/c1-30-20-10-6-5-9-19(20)28-22(16-7-3-2-4-8-16)26-27-23(28)31-15-21(29)25-18-13-11-17(24)12-14-18/h2-14H,15H2,1H3,(H,25,29)
InChIKeyMSEGMUNYOGNWDU-UHFFFAOYSA-N
XLogP4.81
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1373291) is N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1-n1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MSEGMUNYOGNWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2S/c1-30-20-10-6-5-9-19(20)28-22(16-7-3-2-4-8-16)26-27-23(28)31-15-21(29)25-18-13-11-17(24)12-14-18/h2-14H,15H2,1H3,(H,25,29).
What are the key properties of N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 434.50 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1373291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).