benzyl 1-(4-methylphenyl)sulfonyl-5-phenyltriazole-4-carboxylate

C23H19N3O4S — CID 134944847

IUPACbenzyl 1-(4-methylphenyl)sulfonyl-5-phenyltriazole-4-carboxylate
SMILESCc1ccc(S(=O)(=O)n2nnc(C(=O)OCc3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C23H19N3O4S/c1-17-12-14-20(15-13-17)31(28,29)26-22(19-10-6-3-7-11-19)21(24-25-26)23(27)30-16-18-8-4-2-5-9-18/h2-15H,16H2,1H3
InChIKeyUXYLQFKKQVDHHO-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.85
Rot. Bonds6

About benzyl 1-(4-methylphenyl)sulfonyl-5-phenyltriazole-4-carboxylate

benzyl 1-(4-methylphenyl)sulfonyl-5-phenyltriazole-4-carboxylate (PubChem CID 134944847) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is benzyl 1-(4-methylphenyl)sulfonyl-5-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(4-methylphenyl)sulfonyl-5-phenyltriazole-4-carboxylate
PubChem CID134944847
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Namebenzyl 1-(4-methylphenyl)sulfonyl-5-phenyltriazole-4-carboxylate
SMILESCc1ccc(S(=O)(=O)n2nnc(C(=O)OCc3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C23H19N3O4S/c1-17-12-14-20(15-13-17)31(28,29)26-22(19-10-6-3-7-11-19)21(24-25-26)23(27)30-16-18-8-4-2-5-9-18/h2-15H,16H2,1H3
InChIKeyUXYLQFKKQVDHHO-UHFFFAOYSA-N
XLogP3.85
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-(4-methylphenyl)sulfonyl-5-phenyltriazole-4-carboxylate?
The IUPAC name of benzyl 1-(4-methylphenyl)sulfonyl-5-phenyltriazole-4-carboxylate (CID 134944847) is benzyl 1-(4-methylphenyl)sulfonyl-5-phenyltriazole-4-carboxylate.
What is the SMILES notation for benzyl 1-(4-methylphenyl)sulfonyl-5-phenyltriazole-4-carboxylate?
The canonical SMILES for benzyl 1-(4-methylphenyl)sulfonyl-5-phenyltriazole-4-carboxylate is Cc1ccc(S(=O)(=O)n2nnc(C(=O)OCc3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of benzyl 1-(4-methylphenyl)sulfonyl-5-phenyltriazole-4-carboxylate?
The InChIKey is UXYLQFKKQVDHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-17-12-14-20(15-13-17)31(28,29)26-22(19-10-6-3-7-11-19)21(24-25-26)23(27)30-16-18-8-4-2-5-9-18/h2-15H,16H2,1H3.
What are the key properties of benzyl 1-(4-methylphenyl)sulfonyl-5-phenyltriazole-4-carboxylate?
benzyl 1-(4-methylphenyl)sulfonyl-5-phenyltriazole-4-carboxylate has a molecular weight of 433.49 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(4-methylphenyl)sulfonyl-5-phenyltriazole-4-carboxylate is sourced from PubChem (CID 134944847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).