(2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol

C15H22N4O2S — CID 129426024

IUPAC(2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
SMILESO[C@@H](COCc1cccs1)CN1CCC[C@H]1Cn1cncn1
InChIInChI=1S/C15H22N4O2S/c20-14(9-21-10-15-4-2-6-22-15)8-18-5-1-3-13(18)7-19-12-16-11-17-19/h2,4,6,11-14,20H,1,3,5,7-10H2/t13-,14+/m0/s1
InChIKeyAQVTZHDAWVDOKU-UONOGXRCSA-N
MW322.43 g/mol
LogP1.38
Rot. Bonds8

About (2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol

(2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol (PubChem CID 129426024) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is (2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
PubChem CID129426024
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name(2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
SMILESO[C@@H](COCc1cccs1)CN1CCC[C@H]1Cn1cncn1
InChIInChI=1S/C15H22N4O2S/c20-14(9-21-10-15-4-2-6-22-15)8-18-5-1-3-13(18)7-19-12-16-11-17-19/h2,4,6,11-14,20H,1,3,5,7-10H2/t13-,14+/m0/s1
InChIKeyAQVTZHDAWVDOKU-UONOGXRCSA-N
XLogP1.38
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-(thiophen-2-ylmethoxy)-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 95610445
(2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 129426034
(2R)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 100842296
(2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 95307671
(2R)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 95323465
(2R)-1-(thiophen-2-ylmethoxy)-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 100843702
(2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 129426047
(2S)-1-pyrazol-1-yl-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 95337140
(2R)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 100842036
1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95329045
1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 47053396
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 129461241

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol (CID 129426024) is (2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol is O[C@@H](COCc1cccs1)CN1CCC[C@H]1Cn1cncn1.
What is the InChIKey of (2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?
The InChIKey is AQVTZHDAWVDOKU-UONOGXRCSA-N. The full InChI is InChI=1S/C15H22N4O2S/c20-14(9-21-10-15-4-2-6-22-15)8-18-5-1-3-13(18)7-19-12-16-11-17-19/h2,4,6,11-14,20H,1,3,5,7-10H2/t13-,14+/m0/s1.
What are the key properties of (2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?
(2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 322.43 g/mol, XLogP of 1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 129426024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).