(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide

C25H23ClN4O2S — CID 41169915

IUPAC(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
SMILESCN(C)C(=O)[C@H](Sc1nnc(COc2ccccc2Cl)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23ClN4O2S/c1-29(2)24(31)23(18-11-5-3-6-12-18)33-25-28-27-22(30(25)19-13-7-4-8-14-19)17-32-21-16-10-9-15-20(21)26/h3-16,23H,17H2,1-2H3/t23-/m1/s1
InChIKeyNOHZVVQQIMSSFU-HSZRJFAPSA-N
MW479.01 g/mol
LogP5.42
Rot. Bonds8

About (2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide

(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide (PubChem CID 41169915) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is (2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
PubChem CID41169915
Molecular FormulaC25H23ClN4O2S
Molecular Weight479.01 g/mol
Exact Mass478.12
IUPAC Name(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
SMILESCN(C)C(=O)[C@H](Sc1nnc(COc2ccccc2Cl)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23ClN4O2S/c1-29(2)24(31)23(18-11-5-3-6-12-18)33-25-28-27-22(30(25)19-13-7-4-8-14-19)17-32-21-16-10-9-15-20(21)26/h3-16,23H,17H2,1-2H3/t23-/m1/s1
InChIKeyNOHZVVQQIMSSFU-HSZRJFAPSA-N
XLogP5.42
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.01
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide with MolForge

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Related Compounds

3-[(2-chlorophenoxy)methyl]-5-ethylsulfanyl-4-phenyl-1,2,4-triazole
CID 8024927
2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 29463486
(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 40659791
3-benzylsulfanyl-5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 18284726
3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18230211
(2R)-N,N-dimethyl-2-phenyl-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 41193898
N-(2-chlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014872
2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 44727094
(2S)-N-carbamoyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 40919607
3-[(2-methylphenoxy)methyl]-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 865814
(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 40985232
3-[(2-chlorophenoxy)methyl]-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 24562153

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide?
The IUPAC name of (2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide (CID 41169915) is (2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide?
The canonical SMILES for (2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide is CN(C)C(=O)[C@H](Sc1nnc(COc2ccccc2Cl)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide?
The InChIKey is NOHZVVQQIMSSFU-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H23ClN4O2S/c1-29(2)24(31)23(18-11-5-3-6-12-18)33-25-28-27-22(30(25)19-13-7-4-8-14-19)17-32-21-16-10-9-15-20(21)26/h3-16,23H,17H2,1-2H3/t23-/m1/s1.
What are the key properties of (2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide?
(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide has a molecular weight of 479.01 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide is sourced from PubChem (CID 41169915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).