1-butoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol

C13H19N3O2S — CID 107264104

IUPAC1-butoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol
SMILESCCCCOCC(O)CSc1nnc2ccccn12
InChIInChI=1S/C13H19N3O2S/c1-2-3-8-18-9-11(17)10-19-13-15-14-12-6-4-5-7-16(12)13/h4-7,11,17H,2-3,8-10H2,1H3
InChIKeyOFCINQHFDPPPEB-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.00
Rot. Bonds8

About 1-butoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol

1-butoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol (PubChem CID 107264104) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-butoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol
PubChem CID107264104
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-butoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol
SMILESCCCCOCC(O)CSc1nnc2ccccn12
InChIInChI=1S/C13H19N3O2S/c1-2-3-8-18-9-11(17)10-19-13-15-14-12-6-4-5-7-16(12)13/h4-7,11,17H,2-3,8-10H2,1H3
InChIKeyOFCINQHFDPPPEB-UHFFFAOYSA-N
XLogP2.00
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-butoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol with MolForge

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Related Compounds

(2R)-1-(2,6-dimethylphenoxy)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol
CID 94799880
(2S)-1-(thiophen-2-ylmethoxy)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol
CID 94813173
1-(propan-2-ylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol
CID 62851233
1-butoxy-3-phenylsulfanylpropan-2-ol
CID 12063877
(2S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine
CID 104889221
1-butoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 107264136
3-(ethylamino)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-1-ol
CID 64927159
2-ethoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid
CID 63099315
methyl 2-(propan-2-ylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 62849657
ethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate
CID 60626192
4-(3-butoxy-2-hydroxypropyl)sulfanylnaphthalen-1-ol
CID 107264134
2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
CID 107262223

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol?
The IUPAC name of 1-butoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol (CID 107264104) is 1-butoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-butoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1-butoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol is CCCCOCC(O)CSc1nnc2ccccn12.
What is the InChIKey of 1-butoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol?
The InChIKey is OFCINQHFDPPPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-2-3-8-18-9-11(17)10-19-13-15-14-12-6-4-5-7-16(12)13/h4-7,11,17H,2-3,8-10H2,1H3.
What are the key properties of 1-butoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol?
1-butoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol has a molecular weight of 281.38 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 107264104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).