N-(4-methylsulfonylphenyl)-5-phenyltriazolidine-4-carboxamide

C16H18N4O3S — CID 133110114

IUPACN-(4-methylsulfonylphenyl)-5-phenyltriazolidine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)C2NNNC2c2ccccc2)cc1
InChIInChI=1S/C16H18N4O3S/c1-24(22,23)13-9-7-12(8-10-13)17-16(21)15-14(18-20-19-15)11-5-3-2-4-6-11/h2-10,14-15,18-20H,1H3,(H,17,21)
InChIKeyINUDCZAEEDCPFH-UHFFFAOYSA-N
MW346.41 g/mol
LogP0.75
Rot. Bonds4

About N-(4-methylsulfonylphenyl)-5-phenyltriazolidine-4-carboxamide

N-(4-methylsulfonylphenyl)-5-phenyltriazolidine-4-carboxamide (PubChem CID 133110114) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-(4-methylsulfonylphenyl)-5-phenyltriazolidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfonylphenyl)-5-phenyltriazolidine-4-carboxamide
PubChem CID133110114
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC NameN-(4-methylsulfonylphenyl)-5-phenyltriazolidine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)C2NNNC2c2ccccc2)cc1
InChIInChI=1S/C16H18N4O3S/c1-24(22,23)13-9-7-12(8-10-13)17-16(21)15-14(18-20-19-15)11-5-3-2-4-6-11/h2-10,14-15,18-20H,1H3,(H,17,21)
InChIKeyINUDCZAEEDCPFH-UHFFFAOYSA-N
XLogP0.75
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylphenyl)-5-phenyltriazolidine-4-carboxamide?
The IUPAC name of N-(4-methylsulfonylphenyl)-5-phenyltriazolidine-4-carboxamide (CID 133110114) is N-(4-methylsulfonylphenyl)-5-phenyltriazolidine-4-carboxamide.
What is the SMILES notation for N-(4-methylsulfonylphenyl)-5-phenyltriazolidine-4-carboxamide?
The canonical SMILES for N-(4-methylsulfonylphenyl)-5-phenyltriazolidine-4-carboxamide is CS(=O)(=O)c1ccc(NC(=O)C2NNNC2c2ccccc2)cc1.
What is the InChIKey of N-(4-methylsulfonylphenyl)-5-phenyltriazolidine-4-carboxamide?
The InChIKey is INUDCZAEEDCPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-24(22,23)13-9-7-12(8-10-13)17-16(21)15-14(18-20-19-15)11-5-3-2-4-6-11/h2-10,14-15,18-20H,1H3,(H,17,21).
What are the key properties of N-(4-methylsulfonylphenyl)-5-phenyltriazolidine-4-carboxamide?
N-(4-methylsulfonylphenyl)-5-phenyltriazolidine-4-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 0.75, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylphenyl)-5-phenyltriazolidine-4-carboxamide is sourced from PubChem (CID 133110114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).