(2R)-1-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide

C22H24ClN5OS — CID 25360143

IUPAC(2R)-1-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@H]1CCCN1Cn1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)c1=S
InChIInChI=1S/C22H24ClN5OS/c1-25(2)21(29)19-9-6-14-26(19)15-27-22(30)28(18-7-4-3-5-8-18)20(24-27)16-10-12-17(23)13-11-16/h3-5,7-8,10-13,19H,6,9,14-15H2,1-2H3/t19-/m1/s1
InChIKeyOZZOMCNSMYULAC-LJQANCHMSA-N
MW441.99 g/mol
LogP4.23
Rot. Bonds5

About (2R)-1-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide

(2R)-1-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 25360143) has the molecular formula C22H24ClN5OS and a molecular weight of 441.99 g/mol. Its IUPAC name is (2R)-1-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID25360143
Molecular FormulaC22H24ClN5OS
Molecular Weight441.99 g/mol
Exact Mass441.14
IUPAC Name(2R)-1-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@H]1CCCN1Cn1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)c1=S
InChIInChI=1S/C22H24ClN5OS/c1-25(2)21(29)19-9-6-14-26(19)15-27-22(30)28(18-7-4-3-5-8-18)20(24-27)16-10-12-17(23)13-11-16/h3-5,7-8,10-13,19H,6,9,14-15H2,1-2H3/t19-/m1/s1
InChIKeyOZZOMCNSMYULAC-LJQANCHMSA-N
XLogP4.23
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.99
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 25360143) is (2R)-1-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide is CN(C)C(=O)[C@H]1CCCN1Cn1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)c1=S.
What is the InChIKey of (2R)-1-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is OZZOMCNSMYULAC-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24ClN5OS/c1-25(2)21(29)19-9-6-14-26(19)15-27-22(30)28(18-7-4-3-5-8-18)20(24-27)16-10-12-17(23)13-11-16/h3-5,7-8,10-13,19H,6,9,14-15H2,1-2H3/t19-/m1/s1.
What are the key properties of (2R)-1-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide?
(2R)-1-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 441.99 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 25360143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).