2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide

C19H17F2N5O3S — CID 18580840

IUPAC2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
SMILESNn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc(Cc2ccccc2)c1=O
InChIInChI=1S/C19H17F2N5O3S/c20-18(21)29-14-8-6-13(7-9-14)23-16(27)11-30-19-25-24-15(17(28)26(19)22)10-12-4-2-1-3-5-12/h1-9,18H,10-11,22H2,(H,23,27)
InChIKeyYERZNVHVBNVCTG-UHFFFAOYSA-N
MW433.44 g/mol
LogP2.28
Rot. Bonds8

About 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide

2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide (PubChem CID 18580840) has the molecular formula C19H17F2N5O3S and a molecular weight of 433.44 g/mol. Its IUPAC name is 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
PubChem CID18580840
Molecular FormulaC19H17F2N5O3S
Molecular Weight433.44 g/mol
Exact Mass433.10
IUPAC Name2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
SMILESNn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc(Cc2ccccc2)c1=O
InChIInChI=1S/C19H17F2N5O3S/c20-18(21)29-14-8-6-13(7-9-14)23-16(27)11-30-19-25-24-15(17(28)26(19)22)10-12-4-2-1-3-5-12/h1-9,18H,10-11,22H2,(H,23,27)
InChIKeyYERZNVHVBNVCTG-UHFFFAOYSA-N
XLogP2.28
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide (CID 18580840) is 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide is Nn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc(Cc2ccccc2)c1=O.
What is the InChIKey of 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide?
The InChIKey is YERZNVHVBNVCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O3S/c20-18(21)29-14-8-6-13(7-9-14)23-16(27)11-30-19-25-24-15(17(28)26(19)22)10-12-4-2-1-3-5-12/h1-9,18H,10-11,22H2,(H,23,27).
What are the key properties of 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide?
2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide has a molecular weight of 433.44 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 18580840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).