2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]butanamide

C14H13F3N4O3S — CID 110377257

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]butanamide
SMILESCCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N4O3S/c1-2-9(25-12-11(23)19-13(24)21-20-12)10(22)18-8-5-3-7(4-6-8)14(15,16)17/h3-6,9H,2H2,1H3,(H,18,22)(H2,19,21,23,24)
InChIKeyVQRRNZRTIVWNFF-UHFFFAOYSA-N
MW374.34 g/mol
LogP1.99
Rot. Bonds5

About 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]butanamide

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]butanamide (PubChem CID 110377257) has the molecular formula C14H13F3N4O3S and a molecular weight of 374.34 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]butanamide
PubChem CID110377257
Molecular FormulaC14H13F3N4O3S
Molecular Weight374.34 g/mol
Exact Mass374.07
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]butanamide
SMILESCCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N4O3S/c1-2-9(25-12-11(23)19-13(24)21-20-12)10(22)18-8-5-3-7(4-6-8)14(15,16)17/h3-6,9H,2H2,1H3,(H,18,22)(H2,19,21,23,24)
InChIKeyVQRRNZRTIVWNFF-UHFFFAOYSA-N
XLogP1.99
TPSA107.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]butanamide with MolForge

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Related Compounds

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(4-ethylphenyl)butanamide
CID 110377361
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(2-methylphenyl)butanamide
CID 110377342
(2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanoate
CID 6983950
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 136684499
(2S,3S)-2-amino-3-methyl-N-[4-(trifluoromethyl)phenyl]pentanamide
CID 42313687
(2R)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685800
2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 51108589
(2S)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685798
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 135896930
N'-butan-2-yl-N-[4-(trifluoromethyl)phenyl]oxamide
CID 44998922
N-(4-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136685361
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 136684699

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]butanamide (CID 110377257) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]butanamide is CCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]butanamide?
The InChIKey is VQRRNZRTIVWNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3S/c1-2-9(25-12-11(23)19-13(24)21-20-12)10(22)18-8-5-3-7(4-6-8)14(15,16)17/h3-6,9H,2H2,1H3,(H,18,22)(H2,19,21,23,24).
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]butanamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]butanamide has a molecular weight of 374.34 g/mol, XLogP of 1.99, 5 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-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 110377257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).