1-butoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol

C10H19N3O2S — CID 107264136

IUPAC1-butoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
SMILESCCCCOCC(O)CSc1ncnn1C
InChIInChI=1S/C10H19N3O2S/c1-3-4-5-15-6-9(14)7-16-10-11-8-12-13(10)2/h8-9,14H,3-7H2,1-2H3
InChIKeyMVCBAQAMBNTQGX-UHFFFAOYSA-N
MW245.35 g/mol
LogP1.08
Rot. Bonds8

About 1-butoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol

1-butoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (PubChem CID 107264136) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is 1-butoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
PubChem CID107264136
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC Name1-butoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
SMILESCCCCOCC(O)CSc1ncnn1C
InChIInChI=1S/C10H19N3O2S/c1-3-4-5-15-6-9(14)7-16-10-11-8-12-13(10)2/h8-9,14H,3-7H2,1-2H3
InChIKeyMVCBAQAMBNTQGX-UHFFFAOYSA-N
XLogP1.08
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 107264068
1-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 104602645
1-butoxy-3-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylpropan-2-ol
CID 107264437
1-methoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine
CID 107511553
1-butoxy-3-phenylsulfanylpropan-2-ol
CID 12063877
1-butoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol
CID 107264104
5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole
CID 131176601
1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-piperazin-1-ylpropan-2-ol
CID 104603692
ethyl 2-(cyclopropylamino)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 104603828
(2S)-1-butoxy-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol
CID 638981
(2S)-1-(2-hydroxyethoxy)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-ol
CID 40613083
1-dodecoxy-3-[[5-(3-dodecoxy-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 15144521

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The IUPAC name of 1-butoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (CID 107264136) is 1-butoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.
What is the SMILES notation for 1-butoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The canonical SMILES for 1-butoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is CCCCOCC(O)CSc1ncnn1C.
What is the InChIKey of 1-butoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The InChIKey is MVCBAQAMBNTQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-3-4-5-15-6-9(14)7-16-10-11-8-12-13(10)2/h8-9,14H,3-7H2,1-2H3.
What are the key properties of 1-butoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
1-butoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol has a molecular weight of 245.35 g/mol, XLogP of 1.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 107264136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).