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

C23H19FN4O2S — CID 146036525

IUPAC2-[[5-(2-fluorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCOc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nnc1-c1ccccc1F
InChIInChI=1S/C23H19FN4O2S/c1-30-20-14-8-7-13-19(20)28-22(17-11-5-6-12-18(17)24)26-27-23(28)31-15-21(29)25-16-9-3-2-4-10-16/h2-14H,15H2,1H3,(H,25,29)
InChIKeyIUUJJFDPCIOLHF-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.81
Rot. Bonds7

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

2-[[5-(2-fluorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 146036525) has the molecular formula C23H19FN4O2S and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID146036525
Molecular FormulaC23H19FN4O2S
Molecular Weight434.50 g/mol
Exact Mass434.12
IUPAC Name2-[[5-(2-fluorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCOc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nnc1-c1ccccc1F
InChIInChI=1S/C23H19FN4O2S/c1-30-20-14-8-7-13-19(20)28-22(17-11-5-6-12-18(17)24)26-27-23(28)31-15-21(29)25-16-9-3-2-4-10-16/h2-14H,15H2,1H3,(H,25,29)
InChIKeyIUUJJFDPCIOLHF-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 2-[[5-(2-fluorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 146036525) is 2-[[5-(2-fluorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is COc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nnc1-c1ccccc1F.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is IUUJJFDPCIOLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2S/c1-30-20-14-8-7-13-19(20)28-22(17-11-5-6-12-18(17)24)26-27-23(28)31-15-21(29)25-16-9-3-2-4-10-16/h2-14H,15H2,1H3,(H,25,29).
What are the key properties of 2-[[5-(2-fluorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-(2-fluorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide 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 2-[[5-(2-fluorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 146036525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).