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

C23H17N5O2S — CID 1248087

IUPACN-(2-cyanophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1
InChIInChI=1S/C23H17N5O2S/c24-14-16-8-4-6-12-19(16)25-21(30)15-31-23-27-26-22(18-11-5-7-13-20(18)29)28(23)17-9-2-1-3-10-17/h1-13,29H,15H2,(H,25,30)
InChIKeyDKKIVFLNXOSVFX-UHFFFAOYSA-N
MW427.49 g/mol
LogP4.24
Rot. Bonds6

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

N-(2-cyanophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1248087) has the molecular formula C23H17N5O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1248087
Molecular FormulaC23H17N5O2S
Molecular Weight427.49 g/mol
Exact Mass427.11
IUPAC NameN-(2-cyanophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1
InChIInChI=1S/C23H17N5O2S/c24-14-16-8-4-6-12-19(16)25-21(30)15-31-23-27-26-22(18-11-5-7-13-20(18)29)28(23)17-9-2-1-3-10-17/h1-13,29H,15H2,(H,25,30)
InChIKeyDKKIVFLNXOSVFX-UHFFFAOYSA-N
XLogP4.24
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-cyanophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1248087) is N-(2-cyanophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1.
What is the InChIKey of N-(2-cyanophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DKKIVFLNXOSVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O2S/c24-14-16-8-4-6-12-19(16)25-21(30)15-31-23-27-26-22(18-11-5-7-13-20(18)29)28(23)17-9-2-1-3-10-17/h1-13,29H,15H2,(H,25,30).
What are the key properties of N-(2-cyanophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-cyanophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 427.49 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1248087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).