2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

C18H13F3N6O2S — CID 2823096

IUPAC2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nnc1-c1ccc2nonc2c1
InChIInChI=1S/C18H13F3N6O2S/c1-27-16(10-2-7-13-14(8-10)26-29-25-13)23-24-17(27)30-9-15(28)22-12-5-3-11(4-6-12)18(19,20)21/h2-8H,9H2,1H3,(H,22,28)
InChIKeyMPXINFNIWPYTSO-UHFFFAOYSA-N
MW434.40 g/mol
LogP3.77
Rot. Bonds5

About 2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 2823096) has the molecular formula C18H13F3N6O2S and a molecular weight of 434.40 g/mol. Its IUPAC name is 2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID2823096
Molecular FormulaC18H13F3N6O2S
Molecular Weight434.40 g/mol
Exact Mass434.08
IUPAC Name2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nnc1-c1ccc2nonc2c1
InChIInChI=1S/C18H13F3N6O2S/c1-27-16(10-2-7-13-14(8-10)26-29-25-13)23-24-17(27)30-9-15(28)22-12-5-3-11(4-6-12)18(19,20)21/h2-8H,9H2,1H3,(H,22,28)
InChIKeyMPXINFNIWPYTSO-UHFFFAOYSA-N
XLogP3.77
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 2823096) is 2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is Cn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nnc1-c1ccc2nonc2c1.
What is the InChIKey of 2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MPXINFNIWPYTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O2S/c1-27-16(10-2-7-13-14(8-10)26-29-25-13)23-24-17(27)30-9-15(28)22-12-5-3-11(4-6-12)18(19,20)21/h2-8H,9H2,1H3,(H,22,28).
What are the key properties of 2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 434.40 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2823096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).