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

C20H18F2N4O3S — CID 135760317

IUPACN-[4-(difluoromethoxy)phenyl]-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
SMILESCc1ccc(Cc2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)[nH]c2=O)cc1
InChIInChI=1S/C20H18F2N4O3S/c1-12-2-4-13(5-3-12)10-16-18(28)24-20(26-25-16)30-11-17(27)23-14-6-8-15(9-7-14)29-19(21)22/h2-9,19H,10-11H2,1H3,(H,23,27)(H,24,26,28)
InChIKeyISVZUPZWMISMHU-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.40
Rot. Bonds8

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

N-[4-(difluoromethoxy)phenyl]-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide (PubChem CID 135760317) has the molecular formula C20H18F2N4O3S and a molecular weight of 432.45 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
PubChem CID135760317
Molecular FormulaC20H18F2N4O3S
Molecular Weight432.45 g/mol
Exact Mass432.11
IUPAC NameN-[4-(difluoromethoxy)phenyl]-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
SMILESCc1ccc(Cc2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)[nH]c2=O)cc1
InChIInChI=1S/C20H18F2N4O3S/c1-12-2-4-13(5-3-12)10-16-18(28)24-20(26-25-16)30-11-17(27)23-14-6-8-15(9-7-14)29-19(21)22/h2-9,19H,10-11H2,1H3,(H,23,27)(H,24,26,28)
InChIKeyISVZUPZWMISMHU-UHFFFAOYSA-N
XLogP3.40
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxyphenyl)-2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135844786
3-[3-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135793989
N-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135561335
2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 34908844
N-(4-ethoxyphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135760293
2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide
CID 135686517
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 40524641
N-(2-chlorophenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135686541
N-(5-chloro-2-methoxyphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135760301
2-[4-(difluoromethoxy)phenyl]-N-(4-methylphenyl)acetamide
CID 33142215
N-(2,3-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135686543
N-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-2-pyridinyl)sulfanyl]acetamide
CID 134007817

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide (CID 135760317) is N-[4-(difluoromethoxy)phenyl]-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide is Cc1ccc(Cc2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)[nH]c2=O)cc1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The InChIKey is ISVZUPZWMISMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O3S/c1-12-2-4-13(5-3-12)10-16-18(28)24-20(26-25-16)30-11-17(27)23-14-6-8-15(9-7-14)29-19(21)22/h2-9,19H,10-11H2,1H3,(H,23,27)(H,24,26,28).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
N-[4-(difluoromethoxy)phenyl]-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide has a molecular weight of 432.45 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135760317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).