3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-ol

C6H11N3O3S — CID 65362596

IUPAC3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
SMILESCS(=O)(=O)CCC(O)c1ncn[nH]1
InChIInChI=1S/C6H11N3O3S/c1-13(11,12)3-2-5(10)6-7-4-8-9-6/h4-5,10H,2-3H2,1H3,(H,7,8,9)
InChIKeyJIXIDILWSOBNKO-UHFFFAOYSA-N
MW205.24 g/mol
LogP-0.73
Rot. Bonds4

About 3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-ol

3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-ol (PubChem CID 65362596) has the molecular formula C6H11N3O3S and a molecular weight of 205.24 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-ol.

Molecular Properties

Compound Name3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
PubChem CID65362596
Molecular FormulaC6H11N3O3S
Molecular Weight205.24 g/mol
Exact Mass205.05
IUPAC Name3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
SMILESCS(=O)(=O)CCC(O)c1ncn[nH]1
InChIInChI=1S/C6H11N3O3S/c1-13(11,12)3-2-5(10)6-7-4-8-9-6/h4-5,10H,2-3H2,1H3,(H,7,8,9)
InChIKeyJIXIDILWSOBNKO-UHFFFAOYSA-N
XLogP-0.73
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 65360783
2-amino-4-methylsulfonyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 103827821
1-(1H-1,2,4-triazol-5-yl)hexan-1-ol
CID 65362645
(1S)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
CID 124509417
3-methylsulfonyl-1-pyrimidin-2-ylpropan-1-ol
CID 62608221
1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol
CID 67570980
3-methylsulfonyl-1-pyrazin-2-ylpropan-1-ol
CID 62605954
3-methylsulfonyl-1-pyridazin-4-ylpropan-1-ol
CID 114983817
1-(4-fluorophenyl)-3-methylsulfonylpropan-1-ol
CID 62606467
3,3,3-trifluoro-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
CID 140635081
2-(4-ethylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanol
CID 65363176
2-hydroxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanesulfonamide
CID 106281568

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-ol?
The IUPAC name of 3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-ol (CID 65362596) is 3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-ol.
What is the SMILES notation for 3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-ol?
The canonical SMILES for 3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-ol is CS(=O)(=O)CCC(O)c1ncn[nH]1.
What is the InChIKey of 3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-ol?
The InChIKey is JIXIDILWSOBNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O3S/c1-13(11,12)3-2-5(10)6-7-4-8-9-6/h4-5,10H,2-3H2,1H3,(H,7,8,9).
What are the key properties of 3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-ol?
3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-ol has a molecular weight of 205.24 g/mol, XLogP of -0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-ol is sourced from PubChem (CID 65362596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).