[5-(methylsulfonylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol

C8H15N3O3S — CID 115396078

IUPAC[5-(methylsulfonylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
SMILESCC(C)n1c(CO)nnc1CS(C)(=O)=O
InChIInChI=1S/C8H15N3O3S/c1-6(2)11-7(4-12)9-10-8(11)5-15(3,13)14/h6,12H,4-5H2,1-3H3
InChIKeyYFHPYZZLLUNGMX-UHFFFAOYSA-N
MW233.29 g/mol
LogP-0.10
Rot. Bonds4

About [5-(methylsulfonylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol

[5-(methylsulfonylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol (PubChem CID 115396078) has the molecular formula C8H15N3O3S and a molecular weight of 233.29 g/mol. Its IUPAC name is [5-(methylsulfonylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(methylsulfonylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
PubChem CID115396078
Molecular FormulaC8H15N3O3S
Molecular Weight233.29 g/mol
Exact Mass233.08
IUPAC Name[5-(methylsulfonylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
SMILESCC(C)n1c(CO)nnc1CS(C)(=O)=O
InChIInChI=1S/C8H15N3O3S/c1-6(2)11-7(4-12)9-10-8(11)5-15(3,13)14/h6,12H,4-5H2,1-3H3
InChIKeyYFHPYZZLLUNGMX-UHFFFAOYSA-N
XLogP-0.10
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396085
[5-(cyclopropylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396195
(5-methoxy-4-propan-2-yl-1,2,4-triazol-3-yl)methanol
CID 115396143
[5-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396152
[4-propan-2-yl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 115396232
[5-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396125
[5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396092
3-(hydroxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 59296998
[5-(4-ethylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396079
[5-(5-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396118
[5-(3,3-difluorocyclopentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 114226801
[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396082

Frequently Asked Questions

What is the IUPAC name of [5-(methylsulfonylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(methylsulfonylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol (CID 115396078) is [5-(methylsulfonylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(methylsulfonylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(methylsulfonylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol is CC(C)n1c(CO)nnc1CS(C)(=O)=O.
What is the InChIKey of [5-(methylsulfonylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The InChIKey is YFHPYZZLLUNGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O3S/c1-6(2)11-7(4-12)9-10-8(11)5-15(3,13)14/h6,12H,4-5H2,1-3H3.
What are the key properties of [5-(methylsulfonylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
[5-(methylsulfonylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol has a molecular weight of 233.29 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(methylsulfonylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).