3-(phenoxymethyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole

C24H21N3OS — CID 2963319

IUPAC3-(phenoxymethyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
SMILESC(=Cc1ccccc1)CSc1nnc(COc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C24H21N3OS/c1-4-11-20(12-5-1)13-10-18-29-24-26-25-23(19-28-22-16-8-3-9-17-22)27(24)21-14-6-2-7-15-21/h1-17H,18-19H2
InChIKeyRTQIXZFELVGZRC-UHFFFAOYSA-N
MW399.52 g/mol
LogP5.65
Rot. Bonds8

About 3-(phenoxymethyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole

3-(phenoxymethyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole (PubChem CID 2963319) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-(phenoxymethyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(phenoxymethyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
PubChem CID2963319
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC Name3-(phenoxymethyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
SMILESC(=Cc1ccccc1)CSc1nnc(COc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C24H21N3OS/c1-4-11-20(12-5-1)13-10-18-29-24-26-25-23(19-28-22-16-8-3-9-17-22)27(24)21-14-6-2-7-15-21/h1-17H,18-19H2
InChIKeyRTQIXZFELVGZRC-UHFFFAOYSA-N
XLogP5.65
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,6-dimethyl-2-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine
CID 2959733
3-(phenoxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 865870
6-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3349685
2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 3855021
propan-2-yl 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1162731
3-[(4-chlorophenoxy)methyl]-5-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1,2,4-triazole
CID 141416871
3-ethylsulfanyl-5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 865821
2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1136420
3-cyclohexylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
CID 71520821
3-(3,4-dimethoxyphenyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 53457619
[4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154904506
N-[(1S,2S)-2-methylcyclohexyl]-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40989390

Frequently Asked Questions

What is the IUPAC name of 3-(phenoxymethyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-(phenoxymethyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole (CID 2963319) is 3-(phenoxymethyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-(phenoxymethyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-(phenoxymethyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole is C(=Cc1ccccc1)CSc1nnc(COc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-(phenoxymethyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole?
The InChIKey is RTQIXZFELVGZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS/c1-4-11-20(12-5-1)13-10-18-29-24-26-25-23(19-28-22-16-8-3-9-17-22)27(24)21-14-6-2-7-15-21/h1-17H,18-19H2.
What are the key properties of 3-(phenoxymethyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole?
3-(phenoxymethyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole has a molecular weight of 399.52 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 2963319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).