3-(5-ethyl-1H-1,2,4-triazol-3-yl)thiomorpholine

C8H14N4S — CID 82909126

IUPAC3-(5-ethyl-1H-1,2,4-triazol-3-yl)thiomorpholine
SMILESCCc1nc(C2CSCCN2)n[nH]1
InChIInChI=1S/C8H14N4S/c1-2-7-10-8(12-11-7)6-5-13-4-3-9-6/h6,9H,2-5H2,1H3,(H,10,11,12)
InChIKeyQMDRFEWOQHWUBN-UHFFFAOYSA-N
MW198.29 g/mol
LogP0.74
Rot. Bonds2

About 3-(5-ethyl-1H-1,2,4-triazol-3-yl)thiomorpholine

3-(5-ethyl-1H-1,2,4-triazol-3-yl)thiomorpholine (PubChem CID 82909126) has the molecular formula C8H14N4S and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-(5-ethyl-1H-1,2,4-triazol-3-yl)thiomorpholine.

Molecular Properties

Compound Name3-(5-ethyl-1H-1,2,4-triazol-3-yl)thiomorpholine
PubChem CID82909126
Molecular FormulaC8H14N4S
Molecular Weight198.29 g/mol
Exact Mass198.09
IUPAC Name3-(5-ethyl-1H-1,2,4-triazol-3-yl)thiomorpholine
SMILESCCc1nc(C2CSCCN2)n[nH]1
InChIInChI=1S/C8H14N4S/c1-2-7-10-8(12-11-7)6-5-13-4-3-9-6/h6,9H,2-5H2,1H3,(H,10,11,12)
InChIKeyQMDRFEWOQHWUBN-UHFFFAOYSA-N
XLogP0.74
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 ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-1H-1,2,4-triazol-3-yl)thiomorpholine?
The IUPAC name of 3-(5-ethyl-1H-1,2,4-triazol-3-yl)thiomorpholine (CID 82909126) is 3-(5-ethyl-1H-1,2,4-triazol-3-yl)thiomorpholine.
What is the SMILES notation for 3-(5-ethyl-1H-1,2,4-triazol-3-yl)thiomorpholine?
The canonical SMILES for 3-(5-ethyl-1H-1,2,4-triazol-3-yl)thiomorpholine is CCc1nc(C2CSCCN2)n[nH]1.
What is the InChIKey of 3-(5-ethyl-1H-1,2,4-triazol-3-yl)thiomorpholine?
The InChIKey is QMDRFEWOQHWUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S/c1-2-7-10-8(12-11-7)6-5-13-4-3-9-6/h6,9H,2-5H2,1H3,(H,10,11,12).
What are the key properties of 3-(5-ethyl-1H-1,2,4-triazol-3-yl)thiomorpholine?
3-(5-ethyl-1H-1,2,4-triazol-3-yl)thiomorpholine has a molecular weight of 198.29 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-1H-1,2,4-triazol-3-yl)thiomorpholine is sourced from PubChem (CID 82909126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).