3-[3-(3,4-difluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(1S)-1-phenylethyl]propanamide

C20H18F2N4O2 — CID 136836987

IUPAC3-[3-(3,4-difluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(1S)-1-phenylethyl]propanamide
SMILESC[C@H](NC(=O)CCc1nnc(-c2ccc(F)c(F)c2)[nH]c1=O)c1ccccc1
InChIInChI=1S/C20H18F2N4O2/c1-12(13-5-3-2-4-6-13)23-18(27)10-9-17-20(28)24-19(26-25-17)14-7-8-15(21)16(22)11-14/h2-8,11-12H,9-10H2,1H3,(H,23,27)(H,24,26,28)/t12-/m0/s1
InChIKeyFLQNRBQGQYCBSN-LBPRGKRZSA-N
MW384.39 g/mol
LogP2.92
Rot. Bonds6

About 3-[3-(3,4-difluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(1S)-1-phenylethyl]propanamide

3-[3-(3,4-difluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(1S)-1-phenylethyl]propanamide (PubChem CID 136836987) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is 3-[3-(3,4-difluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(1S)-1-phenylethyl]propanamide.

Molecular Properties

Compound Name3-[3-(3,4-difluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(1S)-1-phenylethyl]propanamide
PubChem CID136836987
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name3-[3-(3,4-difluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(1S)-1-phenylethyl]propanamide
SMILESC[C@H](NC(=O)CCc1nnc(-c2ccc(F)c(F)c2)[nH]c1=O)c1ccccc1
InChIInChI=1S/C20H18F2N4O2/c1-12(13-5-3-2-4-6-13)23-18(27)10-9-17-20(28)24-19(26-25-17)14-7-8-15(21)16(22)11-14/h2-8,11-12H,9-10H2,1H3,(H,23,27)(H,24,26,28)/t12-/m0/s1
InChIKeyFLQNRBQGQYCBSN-LBPRGKRZSA-N
XLogP2.92
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(1-phenylethyl)propanamide
CID 135872250
3-[3-[(2-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 136836985
N-[(2R)-butan-2-yl]-3-[3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 136836997
3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135872439
3-amino-N-(1-phenylethyl)propanamide
CID 16784228
3-[3-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide
CID 135859298
3-(4-fluorophenyl)-N-(1-phenylethyl)propanamide
CID 47112649
2-[2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 92648849
3-[3-(3-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135868952
N-butan-2-yl-3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135872177
3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 135954015
3-(3-oxo-4H-quinoxalin-2-yl)-N-[1-(4-propan-2-ylphenyl)ethyl]propanamide
CID 19164914

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-difluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(1S)-1-phenylethyl]propanamide?
The IUPAC name of 3-[3-(3,4-difluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(1S)-1-phenylethyl]propanamide (CID 136836987) is 3-[3-(3,4-difluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(1S)-1-phenylethyl]propanamide.
What is the SMILES notation for 3-[3-(3,4-difluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(1S)-1-phenylethyl]propanamide?
The canonical SMILES for 3-[3-(3,4-difluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(1S)-1-phenylethyl]propanamide is C[C@H](NC(=O)CCc1nnc(-c2ccc(F)c(F)c2)[nH]c1=O)c1ccccc1.
What is the InChIKey of 3-[3-(3,4-difluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(1S)-1-phenylethyl]propanamide?
The InChIKey is FLQNRBQGQYCBSN-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c1-12(13-5-3-2-4-6-13)23-18(27)10-9-17-20(28)24-19(26-25-17)14-7-8-15(21)16(22)11-14/h2-8,11-12H,9-10H2,1H3,(H,23,27)(H,24,26,28)/t12-/m0/s1.
What are the key properties of 3-[3-(3,4-difluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(1S)-1-phenylethyl]propanamide?
3-[3-(3,4-difluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(1S)-1-phenylethyl]propanamide has a molecular weight of 384.39 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-difluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(1S)-1-phenylethyl]propanamide is sourced from PubChem (CID 136836987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).