N-[(2S)-butan-2-yl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide

C21H21FN4O3 — CID 93159077

IUPACN-[(2S)-butan-2-yl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
SMILESCC[C@H](C)NC(=O)c1nn(-c2ccccc2)c(=O)n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C21H21FN4O3/c1-3-14(2)23-19(27)18-20(28)25(13-15-8-7-9-16(22)12-15)21(29)26(24-18)17-10-5-4-6-11-17/h4-12,14H,3,13H2,1-2H3,(H,23,27)/t14-/m0/s1
InChIKeyDQEVZAZZJXWVTM-AWEZNQCLSA-N
MW396.42 g/mol
LogP2.11
Rot. Bonds6

About N-[(2S)-butan-2-yl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide

N-[(2S)-butan-2-yl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide (PubChem CID 93159077) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
PubChem CID93159077
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC NameN-[(2S)-butan-2-yl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
SMILESCC[C@H](C)NC(=O)c1nn(-c2ccccc2)c(=O)n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C21H21FN4O3/c1-3-14(2)23-19(27)18-20(28)25(13-15-8-7-9-16(22)12-15)21(29)26(24-18)17-10-5-4-6-11-17/h4-12,14H,3,13H2,1-2H3,(H,23,27)/t14-/m0/s1
InChIKeyDQEVZAZZJXWVTM-AWEZNQCLSA-N
XLogP2.11
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide (CID 93159077) is N-[(2S)-butan-2-yl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide is CC[C@H](C)NC(=O)c1nn(-c2ccccc2)c(=O)n(Cc2cccc(F)c2)c1=O.
What is the InChIKey of N-[(2S)-butan-2-yl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide?
The InChIKey is DQEVZAZZJXWVTM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-3-14(2)23-19(27)18-20(28)25(13-15-8-7-9-16(22)12-15)21(29)26(24-18)17-10-5-4-6-11-17/h4-12,14H,3,13H2,1-2H3,(H,23,27)/t14-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide?
N-[(2S)-butan-2-yl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 93159077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).