2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(2-fluorophenyl)carbamoyl]acetamide

C18H15FN6O3S — CID 135690600

IUPAC2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(2-fluorophenyl)carbamoyl]acetamide
SMILESNc1ccccc1-c1nnc(SCC(=O)NC(=O)Nc2ccccc2F)[nH]c1=O
InChIInChI=1S/C18H15FN6O3S/c19-11-6-2-4-8-13(11)21-17(28)22-14(26)9-29-18-23-16(27)15(24-25-18)10-5-1-3-7-12(10)20/h1-8H,9,20H2,(H,23,25,27)(H2,21,22,26,28)
InChIKeyADSUAVAHGYBWDZ-UHFFFAOYSA-N
MW414.42 g/mol
LogP1.99
Rot. Bonds5

About 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(2-fluorophenyl)carbamoyl]acetamide

2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(2-fluorophenyl)carbamoyl]acetamide (PubChem CID 135690600) has the molecular formula C18H15FN6O3S and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(2-fluorophenyl)carbamoyl]acetamide.

Molecular Properties

Compound Name2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(2-fluorophenyl)carbamoyl]acetamide
PubChem CID135690600
Molecular FormulaC18H15FN6O3S
Molecular Weight414.42 g/mol
Exact Mass414.09
IUPAC Name2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(2-fluorophenyl)carbamoyl]acetamide
SMILESNc1ccccc1-c1nnc(SCC(=O)NC(=O)Nc2ccccc2F)[nH]c1=O
InChIInChI=1S/C18H15FN6O3S/c19-11-6-2-4-8-13(11)21-17(28)22-14(26)9-29-18-23-16(27)15(24-25-18)10-5-1-3-7-12(10)20/h1-8H,9,20H2,(H,23,25,27)(H2,21,22,26,28)
InChIKeyADSUAVAHGYBWDZ-UHFFFAOYSA-N
XLogP1.99
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135969848
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 135690528
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 135690523
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 135540707
2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135969511
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 135690601
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 135690597
N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide
CID 135969857
2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 135969820
N-[2-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
CID 135969602
N-[2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
CID 135969606
2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide
CID 135969591

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(2-fluorophenyl)carbamoyl]acetamide?
The IUPAC name of 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(2-fluorophenyl)carbamoyl]acetamide (CID 135690600) is 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(2-fluorophenyl)carbamoyl]acetamide.
What is the SMILES notation for 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(2-fluorophenyl)carbamoyl]acetamide?
The canonical SMILES for 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(2-fluorophenyl)carbamoyl]acetamide is Nc1ccccc1-c1nnc(SCC(=O)NC(=O)Nc2ccccc2F)[nH]c1=O.
What is the InChIKey of 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(2-fluorophenyl)carbamoyl]acetamide?
The InChIKey is ADSUAVAHGYBWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O3S/c19-11-6-2-4-8-13(11)21-17(28)22-14(26)9-29-18-23-16(27)15(24-25-18)10-5-1-3-7-12(10)20/h1-8H,9,20H2,(H,23,25,27)(H2,21,22,26,28).
What are the key properties of 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(2-fluorophenyl)carbamoyl]acetamide?
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(2-fluorophenyl)carbamoyl]acetamide has a molecular weight of 414.42 g/mol, XLogP of 1.99, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(2-fluorophenyl)carbamoyl]acetamide is sourced from PubChem (CID 135690600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).