4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one

C18H19N3OS — CID 42885212

IUPAC4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one
SMILESCC(Sc1n[nH]c(=O)n1CCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H19N3OS/c1-14(16-10-6-3-7-11-16)23-18-20-19-17(22)21(18)13-12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,19,22)
InChIKeyKTLZTGQSUQPBTG-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.67
Rot. Bonds6

About 4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one

4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one (PubChem CID 42885212) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one
PubChem CID42885212
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one
SMILESCC(Sc1n[nH]c(=O)n1CCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H19N3OS/c1-14(16-10-6-3-7-11-16)23-18-20-19-17(22)21(18)13-12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,19,22)
InChIKeyKTLZTGQSUQPBTG-UHFFFAOYSA-N
XLogP3.67
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

ethyl (2R)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 94777033
N,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 46825227
(2R)-N-ethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8602371
(2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 41487246
3-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 8602362
N-(2-methylpropyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24761669
3-[1-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 55483899
3-(1-amino-1-phenylbutan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64632344
3-[1-(3-aminophenyl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 62056619
(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 41496433
3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 40689180
(2R)-N-(cyclopropylcarbamoyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41487444

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one (CID 42885212) is 4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one is CC(Sc1n[nH]c(=O)n1CCc1ccccc1)c1ccccc1.
What is the InChIKey of 4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one?
The InChIKey is KTLZTGQSUQPBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-14(16-10-6-3-7-11-16)23-18-20-19-17(22)21(18)13-12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,19,22).
What are the key properties of 4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one?
4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one has a molecular weight of 325.44 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 42885212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).