1-(2-benzylsulfanylethyl)-3-methyl-5-phenyl-1,2,4-triazole

C18H19N3S — CID 100736697

IUPAC1-(2-benzylsulfanylethyl)-3-methyl-5-phenyl-1,2,4-triazole
SMILESCc1nc(-c2ccccc2)n(CCSCc2ccccc2)n1
InChIInChI=1S/C18H19N3S/c1-15-19-18(17-10-6-3-7-11-17)21(20-15)12-13-22-14-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3
InChIKeyRSZJRJOPWJKMDA-UHFFFAOYSA-N
MW309.44 g/mol
LogP4.19
Rot. Bonds6

About 1-(2-benzylsulfanylethyl)-3-methyl-5-phenyl-1,2,4-triazole

1-(2-benzylsulfanylethyl)-3-methyl-5-phenyl-1,2,4-triazole (PubChem CID 100736697) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-(2-benzylsulfanylethyl)-3-methyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-benzylsulfanylethyl)-3-methyl-5-phenyl-1,2,4-triazole
PubChem CID100736697
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name1-(2-benzylsulfanylethyl)-3-methyl-5-phenyl-1,2,4-triazole
SMILESCc1nc(-c2ccccc2)n(CCSCc2ccccc2)n1
InChIInChI=1S/C18H19N3S/c1-15-19-18(17-10-6-3-7-11-17)21(20-15)12-13-22-14-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3
InChIKeyRSZJRJOPWJKMDA-UHFFFAOYSA-N
XLogP4.19
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetic acid
CID 82512631
1-[2-(4-chlorophenoxy)ethyl]-3-methyl-5-phenyl-1,2,4-triazole
CID 56528691
4-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]-2-phenyl-1,3-thiazole
CID 56528659
3-methyl-5-phenyl-1-[(E)-3-phenylprop-2-enyl]-1,2,4-triazole
CID 52878167
benzylsulfanylmethylbenzene;1,1'-biphenyl
CID 66703910
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
(3R,4R)-1-(2-benzylsulfanylethyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 100737112
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
3-(benzylsulfanylmethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135637935
2-fluoroethylsulfanylmethylbenzene
CID 15639805
2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 56528700
2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(2,3,4,5-tetramethylphenyl)ethanone
CID 56528754

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylethyl)-3-methyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 1-(2-benzylsulfanylethyl)-3-methyl-5-phenyl-1,2,4-triazole (CID 100736697) is 1-(2-benzylsulfanylethyl)-3-methyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 1-(2-benzylsulfanylethyl)-3-methyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 1-(2-benzylsulfanylethyl)-3-methyl-5-phenyl-1,2,4-triazole is Cc1nc(-c2ccccc2)n(CCSCc2ccccc2)n1.
What is the InChIKey of 1-(2-benzylsulfanylethyl)-3-methyl-5-phenyl-1,2,4-triazole?
The InChIKey is RSZJRJOPWJKMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-15-19-18(17-10-6-3-7-11-17)21(20-15)12-13-22-14-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3.
What are the key properties of 1-(2-benzylsulfanylethyl)-3-methyl-5-phenyl-1,2,4-triazole?
1-(2-benzylsulfanylethyl)-3-methyl-5-phenyl-1,2,4-triazole has a molecular weight of 309.44 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanylethyl)-3-methyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 100736697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).