[4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol

C10H19N3O3S — CID 104523024

IUPAC[4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)Cn1c(CO)nnc1C(C)S(C)(=O)=O
InChIInChI=1S/C10H19N3O3S/c1-7(2)5-13-9(6-14)11-12-10(13)8(3)17(4,15)16/h7-8,14H,5-6H2,1-4H3
InChIKeyUUIPBHKNNFBDHC-UHFFFAOYSA-N
MW261.35 g/mol
LogP0.53
Rot. Bonds5

About [4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol

[4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 104523024) has the molecular formula C10H19N3O3S and a molecular weight of 261.35 g/mol. Its IUPAC name is [4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol
PubChem CID104523024
Molecular FormulaC10H19N3O3S
Molecular Weight261.35 g/mol
Exact Mass261.11
IUPAC Name[4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)Cn1c(CO)nnc1C(C)S(C)(=O)=O
InChIInChI=1S/C10H19N3O3S/c1-7(2)5-13-9(6-14)11-12-10(13)8(3)17(4,15)16/h7-8,14H,5-6H2,1-4H3
InChIKeyUUIPBHKNNFBDHC-UHFFFAOYSA-N
XLogP0.53
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol (CID 104523024) is [4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol is CC(C)Cn1c(CO)nnc1C(C)S(C)(=O)=O.
What is the InChIKey of [4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is UUIPBHKNNFBDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3S/c1-7(2)5-13-9(6-14)11-12-10(13)8(3)17(4,15)16/h7-8,14H,5-6H2,1-4H3.
What are the key properties of [4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol?
[4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 261.35 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 104523024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).