3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one

C11H12N4O — CID 135795449

IUPAC3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one
SMILESC[C@H](Nc1nncc(=O)[nH]1)c1ccccc1
InChIInChI=1S/C11H12N4O/c1-8(9-5-3-2-4-6-9)13-11-14-10(16)7-12-15-11/h2-8H,1H3,(H2,13,14,15,16)/t8-/m0/s1
InChIKeyJZWPJIQUIIEAPO-QMMMGPOBSA-N
MW216.24 g/mol
LogP1.34
Rot. Bonds3

About 3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one

3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one (PubChem CID 135795449) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one
PubChem CID135795449
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one
SMILESC[C@H](Nc1nncc(=O)[nH]1)c1ccccc1
InChIInChI=1S/C11H12N4O/c1-8(9-5-3-2-4-6-9)13-11-14-10(16)7-12-15-11/h2-8H,1H3,(H2,13,14,15,16)/t8-/m0/s1
InChIKeyJZWPJIQUIIEAPO-QMMMGPOBSA-N
XLogP1.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-3-[[(1R)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one
CID 135800050
6-benzyl-3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one
CID 135774769
2-(1-phenylethylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136779692
3-[[(1S)-1-phenylethyl]amino]-1H-pyridazin-6-one
CID 121205925
2-[(1R)-1-[6-oxo-2-[[(1R)-1-phenylethyl]amino]-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
CID 136820167
3-[(2Z)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135958941
2,2-dimethyl-N-[6-oxo-4-[[(1S)-1-phenylethyl]amino]-1H-pyrimidin-2-yl]propanamide
CID 136627604
6-chloro-2-[[(1S)-1-phenylethyl]amino]-3H-quinazolin-4-one
CID 135450956
3-(4-benzhydrylpiperazin-1-yl)-4H-1,2,4-triazin-5-one
CID 135763966
3-[2-[(2-hydroxyphenyl)methyl]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135409237
3-(4-tert-butylanilino)-4H-1,2,4-triazin-5-one
CID 135880045
3-(3-methylsulfanylanilino)-4H-1,2,4-triazin-5-one
CID 136779338

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one (CID 135795449) is 3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one is C[C@H](Nc1nncc(=O)[nH]1)c1ccccc1.
What is the InChIKey of 3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one?
The InChIKey is JZWPJIQUIIEAPO-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12N4O/c1-8(9-5-3-2-4-6-9)13-11-14-10(16)7-12-15-11/h2-8H,1H3,(H2,13,14,15,16)/t8-/m0/s1.
What are the key properties of 3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one?
3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one has a molecular weight of 216.24 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135795449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).