(2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

C20H23N3O4S — CID 25352034

IUPAC(2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCCOc1ccc(OC[C@@H](O)CSc2nncn2-c2ccccc2OC)cc1
InChIInChI=1S/C20H23N3O4S/c1-3-26-16-8-10-17(11-9-16)27-12-15(24)13-28-20-22-21-14-23(20)18-6-4-5-7-19(18)25-2/h4-11,14-15,24H,3,12-13H2,1-2H3/t15-/m1/s1
InChIKeyXIOUJMGGRFIXJS-OAHLLOKOSA-N
MW401.49 g/mol
LogP3.21
Rot. Bonds10

About (2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

(2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (PubChem CID 25352034) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is (2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
PubChem CID25352034
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name(2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCCOc1ccc(OC[C@@H](O)CSc2nncn2-c2ccccc2OC)cc1
InChIInChI=1S/C20H23N3O4S/c1-3-26-16-8-10-17(11-9-16)27-12-15(24)13-28-20-22-21-14-23(20)18-6-4-5-7-19(18)25-2/h4-11,14-15,24H,3,12-13H2,1-2H3/t15-/m1/s1
InChIKeyXIOUJMGGRFIXJS-OAHLLOKOSA-N
XLogP3.21
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol with MolForge

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Related Compounds

1-(4-chlorophenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 24573877
(2S)-1-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
CID 39972751
1-(2-tert-butylphenoxy)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 18142235
2-[[4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065222
1-(4-ethoxyphenoxy)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 46629221
1-(2,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4815504
1-[4-[3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 51223250
3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 112778095
1-(5-ethylthiophen-2-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17457666
1-(3-methoxyphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 127243853
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7871672
(2S)-1-(4-tert-butylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 94181183

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The IUPAC name of (2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (CID 25352034) is (2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for (2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The canonical SMILES for (2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is CCOc1ccc(OC[C@@H](O)CSc2nncn2-c2ccccc2OC)cc1.
What is the InChIKey of (2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The InChIKey is XIOUJMGGRFIXJS-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-3-26-16-8-10-17(11-9-16)27-12-15(24)13-28-20-22-21-14-23(20)18-6-4-5-7-19(18)25-2/h4-11,14-15,24H,3,12-13H2,1-2H3/t15-/m1/s1.
What are the key properties of (2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
(2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol has a molecular weight of 401.49 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 25352034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).