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

C18H19N3O — CID 95211288

IUPAC4-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-5-one
SMILESC[C@@H](c1ccccc1)n1c(CCc2ccccc2)n[nH]c1=O
InChIInChI=1S/C18H19N3O/c1-14(16-10-6-3-7-11-16)21-17(19-20-18(21)22)13-12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,20,22)/t14-/m0/s1
InChIKeyHIIFFDTZMHGRBM-AWEZNQCLSA-N
MW293.37 g/mol
LogP2.97
Rot. Bonds5

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

4-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-5-one (PubChem CID 95211288) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-5-one
PubChem CID95211288
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name4-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-5-one
SMILESC[C@@H](c1ccccc1)n1c(CCc2ccccc2)n[nH]c1=O
InChIInChI=1S/C18H19N3O/c1-14(16-10-6-3-7-11-16)21-17(19-20-18(21)22)13-12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,20,22)/t14-/m0/s1
InChIKeyHIIFFDTZMHGRBM-AWEZNQCLSA-N
XLogP2.97
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-3-[2-(4-phenylbutan-2-ylamino)ethyl]-1H-1,2,4-triazol-5-one
CID 131944306
3-[(2-ethylphenyl)methylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one
CID 6931524
4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 42885212
4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one
CID 50982216
3-(benzylsulfanylmethyl)-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-5-thione
CID 27518493
3-(benzylsulfanylmethyl)-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazole-5-thione
CID 27518494
4-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one
CID 50968589
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid
CID 63097926
3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one
CID 6976018
3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-(1-phenylethyl)-1H-1,2,4-triazol-5-one
CID 2813967
3-(1-amino-1-phenylpropan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64634916
4-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 113300185

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-5-one (CID 95211288) is 4-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-5-one is C[C@@H](c1ccccc1)n1c(CCc2ccccc2)n[nH]c1=O.
What is the InChIKey of 4-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is HIIFFDTZMHGRBM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19N3O/c1-14(16-10-6-3-7-11-16)21-17(19-20-18(21)22)13-12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,20,22)/t14-/m0/s1.
What are the key properties of 4-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
4-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 293.37 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95211288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).