(3R)-3-[[4-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-2-one

C22H24ClN3O3S — CID 95705177

IUPAC(3R)-3-[[4-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
SMILESCCOc1ccc(OCc2nnc(S[C@H](C)C(C)=O)n2-c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C22H24ClN3O3S/c1-5-28-18-8-10-19(11-9-18)29-13-21-24-25-22(30-16(4)15(3)27)26(21)17-7-6-14(2)20(23)12-17/h6-12,16H,5,13H2,1-4H3/t16-/m1/s1
InChIKeyDCKDDGABGPKWEG-MRXNPFEDSA-N
MW445.97 g/mol
LogP5.28
Rot. Bonds9

About (3R)-3-[[4-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-2-one

(3R)-3-[[4-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-2-one (PubChem CID 95705177) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is (3R)-3-[[4-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-2-one.

Molecular Properties

Compound Name(3R)-3-[[4-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
PubChem CID95705177
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name(3R)-3-[[4-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
SMILESCCOc1ccc(OCc2nnc(S[C@H](C)C(C)=O)n2-c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C22H24ClN3O3S/c1-5-28-18-8-10-19(11-9-18)29-13-21-24-25-22(30-16(4)15(3)27)26(21)17-7-6-14(2)20(23)12-17/h6-12,16H,5,13H2,1-4H3/t16-/m1/s1
InChIKeyDCKDDGABGPKWEG-MRXNPFEDSA-N
XLogP5.28
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.97
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 16506218
(2S)-1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 2543045
1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4832738
2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 16506223
5-[1-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole
CID 60514261
4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazole
CID 47003729
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42966381
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16505240
ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 4139196
N-(4-ethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4308186
2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone
CID 2475840
methyl (2S)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 2145237

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-2-one?
The IUPAC name of (3R)-3-[[4-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-2-one (CID 95705177) is (3R)-3-[[4-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-2-one.
What is the SMILES notation for (3R)-3-[[4-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-2-one?
The canonical SMILES for (3R)-3-[[4-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-2-one is CCOc1ccc(OCc2nnc(S[C@H](C)C(C)=O)n2-c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of (3R)-3-[[4-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-2-one?
The InChIKey is DCKDDGABGPKWEG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-5-28-18-8-10-19(11-9-18)29-13-21-24-25-22(30-16(4)15(3)27)26(21)17-7-6-14(2)20(23)12-17/h6-12,16H,5,13H2,1-4H3/t16-/m1/s1.
What are the key properties of (3R)-3-[[4-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-2-one?
(3R)-3-[[4-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-2-one has a molecular weight of 445.97 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-2-one is sourced from PubChem (CID 95705177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).