4-(2-methylphenyl)-5-prop-2-enylsulfonyl-2H-triazole

C12H13N3O2S — CID 174457393

IUPAC4-(2-methylphenyl)-5-prop-2-enylsulfonyl-2H-triazole
SMILESC=CCS(=O)(=O)c1n[nH]nc1-c1ccccc1C
InChIInChI=1S/C12H13N3O2S/c1-3-8-18(16,17)12-11(13-15-14-12)10-7-5-4-6-9(10)2/h3-7H,1,8H2,2H3,(H,13,14,15)
InChIKeyWSHPKWMWBZTYTC-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.74
Rot. Bonds4

About 4-(2-methylphenyl)-5-prop-2-enylsulfonyl-2H-triazole

4-(2-methylphenyl)-5-prop-2-enylsulfonyl-2H-triazole (PubChem CID 174457393) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-(2-methylphenyl)-5-prop-2-enylsulfonyl-2H-triazole.

Molecular Properties

Compound Name4-(2-methylphenyl)-5-prop-2-enylsulfonyl-2H-triazole
PubChem CID174457393
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-(2-methylphenyl)-5-prop-2-enylsulfonyl-2H-triazole
SMILESC=CCS(=O)(=O)c1n[nH]nc1-c1ccccc1C
InChIInChI=1S/C12H13N3O2S/c1-3-8-18(16,17)12-11(13-15-14-12)10-7-5-4-6-9(10)2/h3-7H,1,8H2,2H3,(H,13,14,15)
InChIKeyWSHPKWMWBZTYTC-UHFFFAOYSA-N
XLogP1.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(2-methylphenyl)-5-prop-2-enylsulfonyl-2H-triazole?
The IUPAC name of 4-(2-methylphenyl)-5-prop-2-enylsulfonyl-2H-triazole (CID 174457393) is 4-(2-methylphenyl)-5-prop-2-enylsulfonyl-2H-triazole.
What is the SMILES notation for 4-(2-methylphenyl)-5-prop-2-enylsulfonyl-2H-triazole?
The canonical SMILES for 4-(2-methylphenyl)-5-prop-2-enylsulfonyl-2H-triazole is C=CCS(=O)(=O)c1n[nH]nc1-c1ccccc1C.
What is the InChIKey of 4-(2-methylphenyl)-5-prop-2-enylsulfonyl-2H-triazole?
The InChIKey is WSHPKWMWBZTYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-3-8-18(16,17)12-11(13-15-14-12)10-7-5-4-6-9(10)2/h3-7H,1,8H2,2H3,(H,13,14,15).
What are the key properties of 4-(2-methylphenyl)-5-prop-2-enylsulfonyl-2H-triazole?
4-(2-methylphenyl)-5-prop-2-enylsulfonyl-2H-triazole has a molecular weight of 263.32 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-5-prop-2-enylsulfonyl-2H-triazole is sourced from PubChem (CID 174457393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).