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

C19H16FN5O2S — CID 9452214

IUPAC2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide
SMILESCc1nc2cc(NC(=O)CSc3nnc(-c4ccccc4F)n3C)ccc2o1
InChIInChI=1S/C19H16FN5O2S/c1-11-21-15-9-12(7-8-16(15)27-11)22-17(26)10-28-19-24-23-18(25(19)2)13-5-3-4-6-14(13)20/h3-9H,10H2,1-2H3,(H,22,26)
InChIKeyUYTJQXXQVXGTDG-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.80
Rot. Bonds5

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

2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide (PubChem CID 9452214) has the molecular formula C19H16FN5O2S and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide
PubChem CID9452214
Molecular FormulaC19H16FN5O2S
Molecular Weight397.44 g/mol
Exact Mass397.10
IUPAC Name2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide
SMILESCc1nc2cc(NC(=O)CSc3nnc(-c4ccccc4F)n3C)ccc2o1
InChIInChI=1S/C19H16FN5O2S/c1-11-21-15-9-12(7-8-16(15)27-11)22-17(26)10-28-19-24-23-18(25(19)2)13-5-3-4-6-14(13)20/h3-9H,10H2,1-2H3,(H,22,26)
InChIKeyUYTJQXXQVXGTDG-UHFFFAOYSA-N
XLogP3.80
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide (CID 9452214) is 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide is Cc1nc2cc(NC(=O)CSc3nnc(-c4ccccc4F)n3C)ccc2o1.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide?
The InChIKey is UYTJQXXQVXGTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O2S/c1-11-21-15-9-12(7-8-16(15)27-11)22-17(26)10-28-19-24-23-18(25(19)2)13-5-3-4-6-14(13)20/h3-9H,10H2,1-2H3,(H,22,26).
What are the key properties of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide?
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide has a molecular weight of 397.44 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide is sourced from PubChem (CID 9452214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).