4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide

C19H15F3N4O2S — CID 135669319

IUPAC4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1nnc(SCc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)[nH]c1=O
InChIInChI=1S/C19H15F3N4O2S/c1-11-16(27)24-18(26-25-11)29-10-12-5-7-13(8-6-12)17(28)23-15-4-2-3-14(9-15)19(20,21)22/h2-9H,10H2,1H3,(H,23,28)(H,24,26,27)
InChIKeyPSAVHHIZENCGPW-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.04
Rot. Bonds5

About 4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide

4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 135669319) has the molecular formula C19H15F3N4O2S and a molecular weight of 420.42 g/mol. Its IUPAC name is 4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID135669319
Molecular FormulaC19H15F3N4O2S
Molecular Weight420.42 g/mol
Exact Mass420.09
IUPAC Name4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1nnc(SCc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)[nH]c1=O
InChIInChI=1S/C19H15F3N4O2S/c1-11-16(27)24-18(26-25-11)29-10-12-5-7-13(8-6-12)17(28)23-15-4-2-3-14(9-15)19(20,21)22/h2-9H,10H2,1H3,(H,23,28)(H,24,26,27)
InChIKeyPSAVHHIZENCGPW-UHFFFAOYSA-N
XLogP4.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

4-(aminomethyl)-N-[3-(trifluoromethyl)phenyl]benzamide;dihydrochloride
CID 165436567
N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135705741
4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 887218
4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 18873950
2-methyl-6-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-4-carboxamide
CID 110698735
4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 18830288
4-[(4-methylphenyl)sulfanylmethyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 3918197
N-(3-acetamidophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135490028
2,3-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-dihydroquinoxaline-6-carboxamide
CID 23474550
4-bromo-N-[3-(trifluoromethyl)phenyl]benzamide
CID 788568
4-sulfanyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 107020049
4-propan-2-yl-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 28639338

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 135669319) is 4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1nnc(SCc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)[nH]c1=O.
What is the InChIKey of 4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PSAVHHIZENCGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2S/c1-11-16(27)24-18(26-25-11)29-10-12-5-7-13(8-6-12)17(28)23-15-4-2-3-14(9-15)19(20,21)22/h2-9H,10H2,1H3,(H,23,28)(H,24,26,27).
What are the key properties of 4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 420.42 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 135669319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).