(2R)-1-(2-tert-butylphenoxy)-3-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

C26H34N4O2S — CID 25352057

IUPAC(2R)-1-(2-tert-butylphenoxy)-3-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCC(C)(C)c1ccccc1OC[C@@H](O)CSc1nnc(CN2CCCC2)n1-c1ccccc1
InChIInChI=1S/C26H34N4O2S/c1-26(2,3)22-13-7-8-14-23(22)32-18-21(31)19-33-25-28-27-24(17-29-15-9-10-16-29)30(25)20-11-5-4-6-12-20/h4-8,11-14,21,31H,9-10,15-19H2,1-3H3/t21-/m1/s1
InChIKeyPCVIVLZUROELGX-OAQYLSRUSA-N
MW466.65 g/mol
LogP4.69
Rot. Bonds9

About (2R)-1-(2-tert-butylphenoxy)-3-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

(2R)-1-(2-tert-butylphenoxy)-3-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (PubChem CID 25352057) has the molecular formula C26H34N4O2S and a molecular weight of 466.65 g/mol. Its IUPAC name is (2R)-1-(2-tert-butylphenoxy)-3-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2-tert-butylphenoxy)-3-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
PubChem CID25352057
Molecular FormulaC26H34N4O2S
Molecular Weight466.65 g/mol
Exact Mass466.24
IUPAC Name(2R)-1-(2-tert-butylphenoxy)-3-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCC(C)(C)c1ccccc1OC[C@@H](O)CSc1nnc(CN2CCCC2)n1-c1ccccc1
InChIInChI=1S/C26H34N4O2S/c1-26(2,3)22-13-7-8-14-23(22)32-18-21(31)19-33-25-28-27-24(17-29-15-9-10-16-29)30(25)20-11-5-4-6-12-20/h4-8,11-14,21,31H,9-10,15-19H2,1-3H3/t21-/m1/s1
InChIKeyPCVIVLZUROELGX-OAQYLSRUSA-N
XLogP4.69
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

1-(2-tert-butylphenoxy)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 18142235
1-[[5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 99136913
4-[3-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
CID 43038908
N-(tert-butylcarbamoyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515181
1-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenoxy)propan-2-ol
CID 24606667
1-(2-tert-butylphenoxy)-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol
CID 55503597
1-(3-fluoro-4-methoxyphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46814571
3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 52662315
1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 30394557
1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 112777447
N-ethyl-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 41258744
4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 84603091

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-tert-butylphenoxy)-3-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The IUPAC name of (2R)-1-(2-tert-butylphenoxy)-3-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (CID 25352057) is (2R)-1-(2-tert-butylphenoxy)-3-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for (2R)-1-(2-tert-butylphenoxy)-3-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The canonical SMILES for (2R)-1-(2-tert-butylphenoxy)-3-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is CC(C)(C)c1ccccc1OC[C@@H](O)CSc1nnc(CN2CCCC2)n1-c1ccccc1.
What is the InChIKey of (2R)-1-(2-tert-butylphenoxy)-3-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The InChIKey is PCVIVLZUROELGX-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H34N4O2S/c1-26(2,3)22-13-7-8-14-23(22)32-18-21(31)19-33-25-28-27-24(17-29-15-9-10-16-29)30(25)20-11-5-4-6-12-20/h4-8,11-14,21,31H,9-10,15-19H2,1-3H3/t21-/m1/s1.
What are the key properties of (2R)-1-(2-tert-butylphenoxy)-3-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
(2R)-1-(2-tert-butylphenoxy)-3-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol has a molecular weight of 466.65 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-tert-butylphenoxy)-3-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 25352057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).