1-phenoxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol

C11H13N3O2S — CID 2842739

IUPAC1-phenoxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
SMILESOC(COc1ccccc1)CSc1ncn[nH]1
InChIInChI=1S/C11H13N3O2S/c15-9(7-17-11-12-8-13-14-11)6-16-10-4-2-1-3-5-10/h1-5,8-9,15H,6-7H2,(H,12,13,14)
InChIKeyXBRHTSGLTMDDHF-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.34
Rot. Bonds6

About 1-phenoxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol

1-phenoxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol (PubChem CID 2842739) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-phenoxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-phenoxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
PubChem CID2842739
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name1-phenoxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
SMILESOC(COc1ccccc1)CSc1ncn[nH]1
InChIInChI=1S/C11H13N3O2S/c15-9(7-17-11-12-8-13-14-11)6-16-10-4-2-1-3-5-10/h1-5,8-9,15H,6-7H2,(H,12,13,14)
InChIKeyXBRHTSGLTMDDHF-UHFFFAOYSA-N
XLogP1.34
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-tert-butylphenoxy)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
CID 2843367
6-(2-hydroxy-3-phenoxypropyl)sulfanyl-1H-1,3,5-triazine-2,4-dithione
CID 118963290
3-(2-hydroxy-3-phenoxypropyl)sulfanylpropane-1,2-diol
CID 10967176
1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol
CID 23389679
2-(2-hydroxy-3-phenoxypropyl)sulfanylbenzoic acid
CID 11472217
1-[(5-methyl-2-pyridinyl)sulfanyl]-3-phenoxypropan-2-ol
CID 110897911
(2R)-1-(4-fluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108813
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 41457712
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
(2R)-1-(4-methylquinazolin-2-yl)sulfanyl-3-phenoxypropan-2-ol
CID 935771

Frequently Asked Questions

What is the IUPAC name of 1-phenoxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
The IUPAC name of 1-phenoxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol (CID 2842739) is 1-phenoxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-phenoxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1-phenoxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol is OC(COc1ccccc1)CSc1ncn[nH]1.
What is the InChIKey of 1-phenoxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
The InChIKey is XBRHTSGLTMDDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c15-9(7-17-11-12-8-13-14-11)6-16-10-4-2-1-3-5-10/h1-5,8-9,15H,6-7H2,(H,12,13,14).
What are the key properties of 1-phenoxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
1-phenoxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol has a molecular weight of 251.31 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 2842739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).