2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide

C15H19F2N5O2S — CID 7876298

IUPAC2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
SMILESCC(C)(C)c1nnc(SCC(=O)Nc2ccccc2OC(F)F)n1N
InChIInChI=1S/C15H19F2N5O2S/c1-15(2,3)12-20-21-14(22(12)18)25-8-11(23)19-9-6-4-5-7-10(9)24-13(16)17/h4-7,13H,8,18H2,1-3H3,(H,19,23)
InChIKeyJGRXUNGMQIPOEF-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.62
Rot. Bonds6

About 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide

2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide (PubChem CID 7876298) has the molecular formula C15H19F2N5O2S and a molecular weight of 371.41 g/mol. Its IUPAC name is 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
PubChem CID7876298
Molecular FormulaC15H19F2N5O2S
Molecular Weight371.41 g/mol
Exact Mass371.12
IUPAC Name2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
SMILESCC(C)(C)c1nnc(SCC(=O)Nc2ccccc2OC(F)F)n1N
InChIInChI=1S/C15H19F2N5O2S/c1-15(2,3)12-20-21-14(22(12)18)25-8-11(23)19-9-6-4-5-7-10(9)24-13(16)17/h4-7,13H,8,18H2,1-3H3,(H,19,23)
InChIKeyJGRXUNGMQIPOEF-UHFFFAOYSA-N
XLogP2.62
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide (CID 7876298) is 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide is CC(C)(C)c1nnc(SCC(=O)Nc2ccccc2OC(F)F)n1N.
What is the InChIKey of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide?
The InChIKey is JGRXUNGMQIPOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N5O2S/c1-15(2,3)12-20-21-14(22(12)18)25-8-11(23)19-9-6-4-5-7-10(9)24-13(16)17/h4-7,13H,8,18H2,1-3H3,(H,19,23).
What are the key properties of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide?
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide has a molecular weight of 371.41 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 7876298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).