2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide

C15H19F2N5O2S — CID 18292551

IUPAC2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N
InChIInChI=1S/C15H19F2N5O2S/c1-3-9(2)19-12(23)8-25-15-21-20-13(22(15)18)10-4-6-11(7-5-10)24-14(16)17/h4-7,9,14H,3,8,18H2,1-2H3,(H,19,23)
InChIKeyXFMUMGRGJHJSGJ-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.27
Rot. Bonds8

About 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide

2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide (PubChem CID 18292551) has the molecular formula C15H19F2N5O2S and a molecular weight of 371.41 g/mol. Its IUPAC name is 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
PubChem CID18292551
Molecular FormulaC15H19F2N5O2S
Molecular Weight371.41 g/mol
Exact Mass371.12
IUPAC Name2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N
InChIInChI=1S/C15H19F2N5O2S/c1-3-9(2)19-12(23)8-25-15-21-20-13(22(15)18)10-4-6-11(7-5-10)24-14(16)17/h4-7,9,14H,3,8,18H2,1-2H3,(H,19,23)
InChIKeyXFMUMGRGJHJSGJ-UHFFFAOYSA-N
XLogP2.27
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.27
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-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide?
The IUPAC name of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide (CID 18292551) is 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide.
What is the SMILES notation for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide?
The canonical SMILES for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide is CCC(C)NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N.
What is the InChIKey of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide?
The InChIKey is XFMUMGRGJHJSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N5O2S/c1-3-9(2)19-12(23)8-25-15-21-20-13(22(15)18)10-4-6-11(7-5-10)24-14(16)17/h4-7,9,14H,3,8,18H2,1-2H3,(H,19,23).
What are the key properties of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide?
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide has a molecular weight of 371.41 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide is sourced from PubChem (CID 18292551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).