2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)thiolan-3-ol

C8H13N3OS — CID 130834253

IUPAC2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)thiolan-3-ol
SMILESCC1SCCC1(O)c1nncn1C
InChIInChI=1S/C8H13N3OS/c1-6-8(12,3-4-13-6)7-10-9-5-11(7)2/h5-6,12H,3-4H2,1-2H3
InChIKeyZFPYRJYIVJXEII-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.53
Rot. Bonds1

About 2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)thiolan-3-ol

2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)thiolan-3-ol (PubChem CID 130834253) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)thiolan-3-ol.

Molecular Properties

Compound Name2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)thiolan-3-ol
PubChem CID130834253
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)thiolan-3-ol
SMILESCC1SCCC1(O)c1nncn1C
InChIInChI=1S/C8H13N3OS/c1-6-8(12,3-4-13-6)7-10-9-5-11(7)2/h5-6,12H,3-4H2,1-2H3
InChIKeyZFPYRJYIVJXEII-UHFFFAOYSA-N
XLogP0.53
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)thiolan-3-ol?
The IUPAC name of 2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)thiolan-3-ol (CID 130834253) is 2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)thiolan-3-ol.
What is the SMILES notation for 2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)thiolan-3-ol?
The canonical SMILES for 2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)thiolan-3-ol is CC1SCCC1(O)c1nncn1C.
What is the InChIKey of 2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)thiolan-3-ol?
The InChIKey is ZFPYRJYIVJXEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-6-8(12,3-4-13-6)7-10-9-5-11(7)2/h5-6,12H,3-4H2,1-2H3.
What are the key properties of 2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)thiolan-3-ol?
2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)thiolan-3-ol has a molecular weight of 199.28 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)thiolan-3-ol is sourced from PubChem (CID 130834253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).