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

C22H18FN5OS — CID 71006451

IUPAC2-[[4-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nnc(-c2cccnc2)n1Cc1ccc(F)cc1)Nc1ccccc1
InChIInChI=1S/C22H18FN5OS/c23-18-10-8-16(9-11-18)14-28-21(17-5-4-12-24-13-17)26-27-22(28)30-15-20(29)25-19-6-2-1-3-7-19/h1-13H,14-15H2,(H,25,29)
InChIKeyMWGHFNNFUPPHSJ-UHFFFAOYSA-N
MW419.49 g/mol
LogP4.26
Rot. Bonds7

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

2-[[4-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 71006451) has the molecular formula C22H18FN5OS and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-[[4-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID71006451
Molecular FormulaC22H18FN5OS
Molecular Weight419.49 g/mol
Exact Mass419.12
IUPAC Name2-[[4-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nnc(-c2cccnc2)n1Cc1ccc(F)cc1)Nc1ccccc1
InChIInChI=1S/C22H18FN5OS/c23-18-10-8-16(9-11-18)14-28-21(17-5-4-12-24-13-17)26-27-22(28)30-15-20(29)25-19-6-2-1-3-7-19/h1-13H,14-15H2,(H,25,29)
InChIKeyMWGHFNNFUPPHSJ-UHFFFAOYSA-N
XLogP4.26
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide with MolForge

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Related Compounds

2-[[4-[(4-fluorophenyl)methyl]-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005852
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7443102
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 1151772
N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1304726
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 32794168
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2390538
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1071824
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 27328758
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 46606956
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1151764
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2465344
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 46669081

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 71006451) is 2-[[4-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is O=C(CSc1nnc(-c2cccnc2)n1Cc1ccc(F)cc1)Nc1ccccc1.
What is the InChIKey of 2-[[4-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is MWGHFNNFUPPHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5OS/c23-18-10-8-16(9-11-18)14-28-21(17-5-4-12-24-13-17)26-27-22(28)30-15-20(29)25-19-6-2-1-3-7-19/h1-13H,14-15H2,(H,25,29).
What are the key properties of 2-[[4-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 419.49 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 71006451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).