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

C20H19F2N5O3S — CID 34908844

IUPAC2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
SMILESCc1ccc(Cc2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)n(N)c2=O)cc1
InChIInChI=1S/C20H19F2N5O3S/c1-12-2-4-13(5-3-12)10-16-18(29)27(23)20(26-25-16)31-11-17(28)24-14-6-8-15(9-7-14)30-19(21)22/h2-9,19H,10-11,23H2,1H3,(H,24,28)
InChIKeyKGJXMFRDJQDPPE-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.58
Rot. Bonds8

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

2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide (PubChem CID 34908844) has the molecular formula C20H19F2N5O3S and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
PubChem CID34908844
Molecular FormulaC20H19F2N5O3S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC Name2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
SMILESCc1ccc(Cc2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)n(N)c2=O)cc1
InChIInChI=1S/C20H19F2N5O3S/c1-12-2-4-13(5-3-12)10-16-18(29)27(23)20(26-25-16)31-11-17(28)24-14-6-8-15(9-7-14)30-19(21)22/h2-9,19H,10-11,23H2,1H3,(H,24,28)
InChIKeyKGJXMFRDJQDPPE-UHFFFAOYSA-N
XLogP2.58
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(difluoromethoxy)phenyl]-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135760317
2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 18580811
2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 18580767
2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 16803475
2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 18580797
2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 7579800
2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 18580761
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 2691479
2-[4-(difluoromethoxy)phenyl]-N-(4-methylphenyl)acetamide
CID 33142215
N-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-2-pyridinyl)sulfanyl]acetamide
CID 134007817
2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 19643149
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2682632

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide (CID 34908844) is 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide is Cc1ccc(Cc2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)n(N)c2=O)cc1.
What is the InChIKey of 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide?
The InChIKey is KGJXMFRDJQDPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O3S/c1-12-2-4-13(5-3-12)10-16-18(29)27(23)20(26-25-16)31-11-17(28)24-14-6-8-15(9-7-14)30-19(21)22/h2-9,19H,10-11,23H2,1H3,(H,24,28).
What are the key properties of 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide?
2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide has a molecular weight of 447.47 g/mol, XLogP of 2.58, 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-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 34908844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).