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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Related Compounds

CID 1288384
CID 1288384
CID 1327826
CID 1327826
CID 17757114
CID 17757114
CID 17757113
CID 17757113
CID 662422
CID 662422
CID 663262
CID 663262
CID 9984390
CID 9984390
CID 1435196
CID 1435196
CID 17757112
CID 17757112
CID 3994377
CID 3994377
CID 155514798
CID 155514798
CID 155516236
CID 155516236

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).