2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(4-fluorophenyl)propanamide

C12H11FN4O3S — CID 4099271

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C12H11FN4O3S/c1-6(21-11-10(19)15-12(20)17-16-11)9(18)14-8-4-2-7(13)3-5-8/h2-6H,1H3,(H,14,18)(H2,15,17,19,20)
InChIKeyMTYLPHNWVRTVTB-UHFFFAOYSA-N
MW310.31 g/mol
LogP0.72
Rot. Bonds4

About 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(4-fluorophenyl)propanamide

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(4-fluorophenyl)propanamide (PubChem CID 4099271) has the molecular formula C12H11FN4O3S and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
PubChem CID4099271
Molecular FormulaC12H11FN4O3S
Molecular Weight310.31 g/mol
Exact Mass310.05
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C12H11FN4O3S/c1-6(21-11-10(19)15-12(20)17-16-11)9(18)14-8-4-2-7(13)3-5-8/h2-6H,1H3,(H,14,18)(H2,15,17,19,20)
InChIKeyMTYLPHNWVRTVTB-UHFFFAOYSA-N
XLogP0.72
TPSA107.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(4-fluorophenyl)propanamide (CID 4099271) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(4-fluorophenyl)propanamide is CC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?
The InChIKey is MTYLPHNWVRTVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3S/c1-6(21-11-10(19)15-12(20)17-16-11)9(18)14-8-4-2-7(13)3-5-8/h2-6H,1H3,(H,14,18)(H2,15,17,19,20).
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(4-fluorophenyl)propanamide has a molecular weight of 310.31 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 4099271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).