3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiomorpholine

C8H14N4S — CID 66444872

IUPAC3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiomorpholine
SMILESCc1nc(CC2CSCCN2)n[nH]1
InChIInChI=1S/C8H14N4S/c1-6-10-8(12-11-6)4-7-5-13-3-2-9-7/h7,9H,2-5H2,1H3,(H,10,11,12)
InChIKeyBOMGHJKTUSGXIB-UHFFFAOYSA-N
MW198.29 g/mol
LogP0.36
Rot. Bonds2

About 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiomorpholine

3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiomorpholine (PubChem CID 66444872) has the molecular formula C8H14N4S and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiomorpholine.

Molecular Properties

Compound Name3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiomorpholine
PubChem CID66444872
Molecular FormulaC8H14N4S
Molecular Weight198.29 g/mol
Exact Mass198.09
IUPAC Name3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiomorpholine
SMILESCc1nc(CC2CSCCN2)n[nH]1
InChIInChI=1S/C8H14N4S/c1-6-10-8(12-11-6)4-7-5-13-3-2-9-7/h7,9H,2-5H2,1H3,(H,10,11,12)
InChIKeyBOMGHJKTUSGXIB-UHFFFAOYSA-N
XLogP0.36
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiomorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiomorpholine?
The IUPAC name of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiomorpholine (CID 66444872) is 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiomorpholine.
What is the SMILES notation for 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiomorpholine?
The canonical SMILES for 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiomorpholine is Cc1nc(CC2CSCCN2)n[nH]1.
What is the InChIKey of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiomorpholine?
The InChIKey is BOMGHJKTUSGXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S/c1-6-10-8(12-11-6)4-7-5-13-3-2-9-7/h7,9H,2-5H2,1H3,(H,10,11,12).
What are the key properties of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiomorpholine?
3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiomorpholine has a molecular weight of 198.29 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiomorpholine is sourced from PubChem (CID 66444872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).