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

C18H17N7OS — CID 27724175

IUPAC4-(2-phenylethyl)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2nnnn2-c2ccccc2)n1CCc1ccccc1
InChIInChI=1S/C18H17N7OS/c26-17-20-21-18(24(17)12-11-14-7-3-1-4-8-14)27-13-16-19-22-23-25(16)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,20,26)
InChIKeyQMRBDSTXFPEGKA-UHFFFAOYSA-N
MW379.45 g/mol
LogP2.08
Rot. Bonds7

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

4-(2-phenylethyl)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 27724175) has the molecular formula C18H17N7OS and a molecular weight of 379.45 g/mol. Its IUPAC name is 4-(2-phenylethyl)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-phenylethyl)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID27724175
Molecular FormulaC18H17N7OS
Molecular Weight379.45 g/mol
Exact Mass379.12
IUPAC Name4-(2-phenylethyl)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2nnnn2-c2ccccc2)n1CCc1ccccc1
InChIInChI=1S/C18H17N7OS/c26-17-20-21-18(24(17)12-11-14-7-3-1-4-8-14)27-13-16-19-22-23-25(16)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,20,26)
InChIKeyQMRBDSTXFPEGKA-UHFFFAOYSA-N
XLogP2.08
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(2-phenylethyl)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 40689180
5-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
CID 27696095
4-(2-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 31830952
3-[(3-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 41486956
methyl 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7445835
4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 42885212
4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 42000315
3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 30753459
3-cyclopentylsulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 60617702
4-methyl-1-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27060568
N-(2-phenylethyl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55406223
N-ethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 42988646

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethyl)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-phenylethyl)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 27724175) is 4-(2-phenylethyl)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-phenylethyl)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-phenylethyl)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SCc2nnnn2-c2ccccc2)n1CCc1ccccc1.
What is the InChIKey of 4-(2-phenylethyl)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is QMRBDSTXFPEGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7OS/c26-17-20-21-18(24(17)12-11-14-7-3-1-4-8-14)27-13-16-19-22-23-25(16)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,20,26).
What are the key properties of 4-(2-phenylethyl)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-(2-phenylethyl)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 379.45 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 27724175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).