2-[[4-(2,5-dimethylphenyl)-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H20FN5OS — CID 645565

IUPAC2-[[4-(2,5-dimethylphenyl)-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(-n2c(CNc3ccc(F)cc3)nnc2SCC(N)=O)c1
InChIInChI=1S/C19H20FN5OS/c1-12-3-4-13(2)16(9-12)25-18(23-24-19(25)27-11-17(21)26)10-22-15-7-5-14(20)6-8-15/h3-9,22H,10-11H2,1-2H3,(H2,21,26)
InChIKeyXRPKTJBXUDFBGV-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.21
Rot. Bonds7

About 2-[[4-(2,5-dimethylphenyl)-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-(2,5-dimethylphenyl)-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 645565) has the molecular formula C19H20FN5OS and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethylphenyl)-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2,5-dimethylphenyl)-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID645565
Molecular FormulaC19H20FN5OS
Molecular Weight385.47 g/mol
Exact Mass385.14
IUPAC Name2-[[4-(2,5-dimethylphenyl)-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(-n2c(CNc3ccc(F)cc3)nnc2SCC(N)=O)c1
InChIInChI=1S/C19H20FN5OS/c1-12-3-4-13(2)16(9-12)25-18(23-24-19(25)27-11-17(21)26)10-22-15-7-5-14(20)6-8-15/h3-9,22H,10-11H2,1-2H3,(H2,21,26)
InChIKeyXRPKTJBXUDFBGV-UHFFFAOYSA-N
XLogP3.21
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 645565) is 2-[[4-(2,5-dimethylphenyl)-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(2,5-dimethylphenyl)-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(2,5-dimethylphenyl)-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(C)c(-n2c(CNc3ccc(F)cc3)nnc2SCC(N)=O)c1.
What is the InChIKey of 2-[[4-(2,5-dimethylphenyl)-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XRPKTJBXUDFBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5OS/c1-12-3-4-13(2)16(9-12)25-18(23-24-19(25)27-11-17(21)26)10-22-15-7-5-14(20)6-8-15/h3-9,22H,10-11H2,1-2H3,(H2,21,26).
What are the key properties of 2-[[4-(2,5-dimethylphenyl)-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(2,5-dimethylphenyl)-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 385.47 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dimethylphenyl)-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 645565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).