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

C22H17FN4O2S — CID 1220881

IUPACN-(3-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1cccc(F)c1
InChIInChI=1S/C22H17FN4O2S/c23-15-7-6-8-16(13-15)24-20(29)14-30-22-26-25-21(18-11-4-5-12-19(18)28)27(22)17-9-2-1-3-10-17/h1-13,28H,14H2,(H,24,29)
InChIKeyIWQHOWHQHSZHFS-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.51
Rot. Bonds6

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

N-(3-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1220881) has the molecular formula C22H17FN4O2S and a molecular weight of 420.47 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1220881
Molecular FormulaC22H17FN4O2S
Molecular Weight420.47 g/mol
Exact Mass420.11
IUPAC NameN-(3-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1cccc(F)c1
InChIInChI=1S/C22H17FN4O2S/c23-15-7-6-8-16(13-15)24-20(29)14-30-22-26-25-21(18-11-4-5-12-19(18)28)27(22)17-9-2-1-3-10-17/h1-13,28H,14H2,(H,24,29)
InChIKeyIWQHOWHQHSZHFS-UHFFFAOYSA-N
XLogP4.51
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1220881) is N-(3-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IWQHOWHQHSZHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2S/c23-15-7-6-8-16(13-15)24-20(29)14-30-22-26-25-21(18-11-4-5-12-19(18)28)27(22)17-9-2-1-3-10-17/h1-13,28H,14H2,(H,24,29).
What are the key properties of N-(3-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 420.47 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1220881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).