(2S)-1-[(2-chlorophenyl)methoxy]-3-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol

C13H16ClN3O3S — CID 97243358

IUPAC(2S)-1-[(2-chlorophenyl)methoxy]-3-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol
SMILESC[S@](=O)c1ncn(C[C@H](O)COCc2ccccc2Cl)n1
InChIInChI=1S/C13H16ClN3O3S/c1-21(19)13-15-9-17(16-13)6-11(18)8-20-7-10-4-2-3-5-12(10)14/h2-5,9,11,18H,6-8H2,1H3/t11-,21-/m0/s1
InChIKeyHXOVXLULIHNZRT-MQJDWESPSA-N
MW329.81 g/mol
LogP1.25
Rot. Bonds7

About (2S)-1-[(2-chlorophenyl)methoxy]-3-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol

(2S)-1-[(2-chlorophenyl)methoxy]-3-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol (PubChem CID 97243358) has the molecular formula C13H16ClN3O3S and a molecular weight of 329.81 g/mol. Its IUPAC name is (2S)-1-[(2-chlorophenyl)methoxy]-3-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2-chlorophenyl)methoxy]-3-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol
PubChem CID97243358
Molecular FormulaC13H16ClN3O3S
Molecular Weight329.81 g/mol
Exact Mass329.06
IUPAC Name(2S)-1-[(2-chlorophenyl)methoxy]-3-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol
SMILESC[S@](=O)c1ncn(C[C@H](O)COCc2ccccc2Cl)n1
InChIInChI=1S/C13H16ClN3O3S/c1-21(19)13-15-9-17(16-13)6-11(18)8-20-7-10-4-2-3-5-12(10)14/h2-5,9,11,18H,6-8H2,1H3/t11-,21-/m0/s1
InChIKeyHXOVXLULIHNZRT-MQJDWESPSA-N
XLogP1.25
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2-chlorophenyl)methoxy]-3-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol with MolForge

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Related Compounds

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CID 7830770
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1-[(2-chlorophenyl)methoxy]-3-[methyl(2-methylpropyl)amino]propan-2-ol
CID 110909172
1-[(2-chlorophenyl)methoxy]-5-methylhexane-2,5-diol
CID 70569257
1-[(2-chlorophenyl)methoxy]-3-(2-methylprop-2-enylamino)propan-2-ol
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1-chloro-2-(2-methylpropoxymethyl)benzene
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-chlorophenyl)methoxy]-3-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(2-chlorophenyl)methoxy]-3-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol (CID 97243358) is (2S)-1-[(2-chlorophenyl)methoxy]-3-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2-chlorophenyl)methoxy]-3-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(2-chlorophenyl)methoxy]-3-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol is C[S@](=O)c1ncn(C[C@H](O)COCc2ccccc2Cl)n1.
What is the InChIKey of (2S)-1-[(2-chlorophenyl)methoxy]-3-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol?
The InChIKey is HXOVXLULIHNZRT-MQJDWESPSA-N. The full InChI is InChI=1S/C13H16ClN3O3S/c1-21(19)13-15-9-17(16-13)6-11(18)8-20-7-10-4-2-3-5-12(10)14/h2-5,9,11,18H,6-8H2,1H3/t11-,21-/m0/s1.
What are the key properties of (2S)-1-[(2-chlorophenyl)methoxy]-3-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol?
(2S)-1-[(2-chlorophenyl)methoxy]-3-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol has a molecular weight of 329.81 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-chlorophenyl)methoxy]-3-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol is sourced from PubChem (CID 97243358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).