4-[(2-methyltriazol-4-yl)methyl]thiolan-3-one

C8H11N3OS — CID 130591892

IUPAC4-[(2-methyltriazol-4-yl)methyl]thiolan-3-one
SMILESCn1ncc(CC2CSCC2=O)n1
InChIInChI=1S/C8H11N3OS/c1-11-9-3-7(10-11)2-6-4-13-5-8(6)12/h3,6H,2,4-5H2,1H3
InChIKeyMPIVJWDKSGKWHA-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.29
Rot. Bonds2

About 4-[(2-methyltriazol-4-yl)methyl]thiolan-3-one

4-[(2-methyltriazol-4-yl)methyl]thiolan-3-one (PubChem CID 130591892) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 4-[(2-methyltriazol-4-yl)methyl]thiolan-3-one.

Molecular Properties

Compound Name4-[(2-methyltriazol-4-yl)methyl]thiolan-3-one
PubChem CID130591892
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name4-[(2-methyltriazol-4-yl)methyl]thiolan-3-one
SMILESCn1ncc(CC2CSCC2=O)n1
InChIInChI=1S/C8H11N3OS/c1-11-9-3-7(10-11)2-6-4-13-5-8(6)12/h3,6H,2,4-5H2,1H3
InChIKeyMPIVJWDKSGKWHA-UHFFFAOYSA-N
XLogP0.29
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyltriazol-4-yl)methyl]thiolan-3-one?
The IUPAC name of 4-[(2-methyltriazol-4-yl)methyl]thiolan-3-one (CID 130591892) is 4-[(2-methyltriazol-4-yl)methyl]thiolan-3-one.
What is the SMILES notation for 4-[(2-methyltriazol-4-yl)methyl]thiolan-3-one?
The canonical SMILES for 4-[(2-methyltriazol-4-yl)methyl]thiolan-3-one is Cn1ncc(CC2CSCC2=O)n1.
What is the InChIKey of 4-[(2-methyltriazol-4-yl)methyl]thiolan-3-one?
The InChIKey is MPIVJWDKSGKWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-11-9-3-7(10-11)2-6-4-13-5-8(6)12/h3,6H,2,4-5H2,1H3.
What are the key properties of 4-[(2-methyltriazol-4-yl)methyl]thiolan-3-one?
4-[(2-methyltriazol-4-yl)methyl]thiolan-3-one has a molecular weight of 197.26 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyltriazol-4-yl)methyl]thiolan-3-one is sourced from PubChem (CID 130591892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).