(2R)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone

C22H23ClN4O2S — CID 41133704

IUPAC(2R)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESCn1c(COc2ccc(Cl)cc2)nnc1S[C@@H](C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C22H23ClN4O2S/c1-26-19(15-29-18-11-9-17(23)10-12-18)24-25-22(26)30-20(16-7-3-2-4-8-16)21(28)27-13-5-6-14-27/h2-4,7-12,20H,5-6,13-15H2,1H3/t20-/m1/s1
InChIKeyUIXLMXODWFYRMO-HXUWFJFHSA-N
MW442.97 g/mol
LogP4.50
Rot. Bonds7

About (2R)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone

(2R)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone (PubChem CID 41133704) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is (2R)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name(2R)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
PubChem CID41133704
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name(2R)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESCn1c(COc2ccc(Cl)cc2)nnc1S[C@@H](C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C22H23ClN4O2S/c1-26-19(15-29-18-11-9-17(23)10-12-18)24-25-22(26)30-20(16-7-3-2-4-8-16)21(28)27-13-5-6-14-27/h2-4,7-12,20H,5-6,13-15H2,1H3/t20-/m1/s1
InChIKeyUIXLMXODWFYRMO-HXUWFJFHSA-N
XLogP4.50
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1163679
(2R)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 41141525
(2R)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 7715733
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864075
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 42886339
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 24559266
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 42977031
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112785226
ethyl (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoate
CID 1432567
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4819120
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 112785219
2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 55322797

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of (2R)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone (CID 41133704) is (2R)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for (2R)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for (2R)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone is Cn1c(COc2ccc(Cl)cc2)nnc1S[C@@H](C(=O)N1CCCC1)c1ccccc1.
What is the InChIKey of (2R)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The InChIKey is UIXLMXODWFYRMO-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-26-19(15-29-18-11-9-17(23)10-12-18)24-25-22(26)30-20(16-7-3-2-4-8-16)21(28)27-13-5-6-14-27/h2-4,7-12,20H,5-6,13-15H2,1H3/t20-/m1/s1.
What are the key properties of (2R)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
(2R)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone has a molecular weight of 442.97 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 41133704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).