1-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]cyclobutan-1-ol

C8H13N3OS — CID 126997782

IUPAC1-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]cyclobutan-1-ol
SMILESCn1ncnc1SCC1(O)CCC1
InChIInChI=1S/C8H13N3OS/c1-11-7(9-6-10-11)13-5-8(12)3-2-4-8/h6,12H,2-5H2,1H3
InChIKeyXIXDYYNGBWSXGR-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.82
Rot. Bonds3

About 1-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]cyclobutan-1-ol

1-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]cyclobutan-1-ol (PubChem CID 126997782) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 1-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]cyclobutan-1-ol
PubChem CID126997782
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name1-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]cyclobutan-1-ol
SMILESCn1ncnc1SCC1(O)CCC1
InChIInChI=1S/C8H13N3OS/c1-11-7(9-6-10-11)13-5-8(12)3-2-4-8/h6,12H,2-5H2,1H3
InChIKeyXIXDYYNGBWSXGR-UHFFFAOYSA-N
XLogP0.82
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]cyclobutan-1-ol?
The IUPAC name of 1-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]cyclobutan-1-ol (CID 126997782) is 1-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]cyclobutan-1-ol?
The canonical SMILES for 1-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]cyclobutan-1-ol is Cn1ncnc1SCC1(O)CCC1.
What is the InChIKey of 1-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]cyclobutan-1-ol?
The InChIKey is XIXDYYNGBWSXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-11-7(9-6-10-11)13-5-8(12)3-2-4-8/h6,12H,2-5H2,1H3.
What are the key properties of 1-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]cyclobutan-1-ol?
1-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]cyclobutan-1-ol has a molecular weight of 199.28 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]cyclobutan-1-ol is sourced from PubChem (CID 126997782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).