3-[(2-ethylphenyl)methylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one

C19H21N3OS — CID 6931524

IUPAC3-[(2-ethylphenyl)methylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one
SMILESCCc1ccccc1CSc1n[nH]c(=O)n1[C@H](C)c1ccccc1
InChIInChI=1S/C19H21N3OS/c1-3-15-9-7-8-12-17(15)13-24-19-21-20-18(23)22(19)14(2)16-10-5-4-6-11-16/h4-12,14H,3,13H2,1-2H3,(H,20,23)/t14-/m1/s1
InChIKeyLIPNXXPHXMOLAK-CQSZACIVSA-N
MW339.46 g/mol
LogP4.04
Rot. Bonds6

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

3-[(2-ethylphenyl)methylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one (PubChem CID 6931524) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-[(2-ethylphenyl)methylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-ethylphenyl)methylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one
PubChem CID6931524
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name3-[(2-ethylphenyl)methylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one
SMILESCCc1ccccc1CSc1n[nH]c(=O)n1[C@H](C)c1ccccc1
InChIInChI=1S/C19H21N3OS/c1-3-15-9-7-8-12-17(15)13-24-19-21-20-18(23)22(19)14(2)16-10-5-4-6-11-16/h4-12,14H,3,13H2,1-2H3,(H,20,23)/t14-/m1/s1
InChIKeyLIPNXXPHXMOLAK-CQSZACIVSA-N
XLogP4.04
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(methylamino)-3-pyridinyl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883308
3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(1-phenylethyl)-1H-1,2,4-triazol-5-one
CID 2814348
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-[(2-ethylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 2810714
2-[[4-[1-(2-methylphenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896003
4-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 95211288
3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 60645617
3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 113471425
3-[(2-amino-5-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 79583404
3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 7455819

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylphenyl)methylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-ethylphenyl)methylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one (CID 6931524) is 3-[(2-ethylphenyl)methylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-ethylphenyl)methylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-ethylphenyl)methylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one is CCc1ccccc1CSc1n[nH]c(=O)n1[C@H](C)c1ccccc1.
What is the InChIKey of 3-[(2-ethylphenyl)methylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one?
The InChIKey is LIPNXXPHXMOLAK-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-3-15-9-7-8-12-17(15)13-24-19-21-20-18(23)22(19)14(2)16-10-5-4-6-11-16/h4-12,14H,3,13H2,1-2H3,(H,20,23)/t14-/m1/s1.
What are the key properties of 3-[(2-ethylphenyl)methylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one?
3-[(2-ethylphenyl)methylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one has a molecular weight of 339.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylphenyl)methylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 6931524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).