3-(2-methoxyphenyl)-5-[(4-methylphenyl)methylsulfonyl]-4-prop-2-enyl-1,2,4-triazole

C20H21N3O3S — CID 99817710

IUPAC3-(2-methoxyphenyl)-5-[(4-methylphenyl)methylsulfonyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(-c2ccccc2OC)nnc1S(=O)(=O)Cc1ccc(C)cc1
InChIInChI=1S/C20H21N3O3S/c1-4-13-23-19(17-7-5-6-8-18(17)26-3)21-22-20(23)27(24,25)14-16-11-9-15(2)10-12-16/h4-12H,1,13-14H2,2-3H3
InChIKeyYMFLLKKQRDJQSB-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.42
Rot. Bonds7

About 3-(2-methoxyphenyl)-5-[(4-methylphenyl)methylsulfonyl]-4-prop-2-enyl-1,2,4-triazole

3-(2-methoxyphenyl)-5-[(4-methylphenyl)methylsulfonyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 99817710) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-5-[(4-methylphenyl)methylsulfonyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-5-[(4-methylphenyl)methylsulfonyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID99817710
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name3-(2-methoxyphenyl)-5-[(4-methylphenyl)methylsulfonyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(-c2ccccc2OC)nnc1S(=O)(=O)Cc1ccc(C)cc1
InChIInChI=1S/C20H21N3O3S/c1-4-13-23-19(17-7-5-6-8-18(17)26-3)21-22-20(23)27(24,25)14-16-11-9-15(2)10-12-16/h4-12H,1,13-14H2,2-3H3
InChIKeyYMFLLKKQRDJQSB-UHFFFAOYSA-N
XLogP3.42
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-5-[(4-methylphenyl)methylsulfonyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(2-methoxyphenyl)-5-[(4-methylphenyl)methylsulfonyl]-4-prop-2-enyl-1,2,4-triazole (CID 99817710) is 3-(2-methoxyphenyl)-5-[(4-methylphenyl)methylsulfonyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-methoxyphenyl)-5-[(4-methylphenyl)methylsulfonyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(2-methoxyphenyl)-5-[(4-methylphenyl)methylsulfonyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(-c2ccccc2OC)nnc1S(=O)(=O)Cc1ccc(C)cc1.
What is the InChIKey of 3-(2-methoxyphenyl)-5-[(4-methylphenyl)methylsulfonyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is YMFLLKKQRDJQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-4-13-23-19(17-7-5-6-8-18(17)26-3)21-22-20(23)27(24,25)14-16-11-9-15(2)10-12-16/h4-12H,1,13-14H2,2-3H3.
What are the key properties of 3-(2-methoxyphenyl)-5-[(4-methylphenyl)methylsulfonyl]-4-prop-2-enyl-1,2,4-triazole?
3-(2-methoxyphenyl)-5-[(4-methylphenyl)methylsulfonyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 383.47 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-5-[(4-methylphenyl)methylsulfonyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 99817710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).