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

C23H20FN5O3S — CID 1169620

IUPACN-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C23H20FN5O3S/c1-31-18-7-8-20(32-2)19(13-18)26-21(30)14-33-23-28-27-22(15-9-11-25-12-10-15)29(23)17-5-3-16(24)4-6-17/h3-13H,14H2,1-2H3,(H,26,30)
InChIKeyGCUUOUCFDWXCDM-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.22
Rot. Bonds8

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

N-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1169620) has the molecular formula C23H20FN5O3S and a molecular weight of 465.51 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1169620
Molecular FormulaC23H20FN5O3S
Molecular Weight465.51 g/mol
Exact Mass465.13
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C23H20FN5O3S/c1-31-18-7-8-20(32-2)19(13-18)26-21(30)14-33-23-28-27-22(15-9-11-25-12-10-15)29(23)17-5-3-16(24)4-6-17/h3-13H,14H2,1-2H3,(H,26,30)
InChIKeyGCUUOUCFDWXCDM-UHFFFAOYSA-N
XLogP4.22
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1169620) is N-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GCUUOUCFDWXCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3S/c1-31-18-7-8-20(32-2)19(13-18)26-21(30)14-33-23-28-27-22(15-9-11-25-12-10-15)29(23)17-5-3-16(24)4-6-17/h3-13H,14H2,1-2H3,(H,26,30).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 465.51 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1169620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).