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

C9H16N4S — CID 66444873

IUPAC3-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine
SMILESCCc1n[nH]c(CC2CSCCN2)n1
InChIInChI=1S/C9H16N4S/c1-2-8-11-9(13-12-8)5-7-6-14-4-3-10-7/h7,10H,2-6H2,1H3,(H,11,12,13)
InChIKeySCWDGBSAXFKOKZ-UHFFFAOYSA-N
MW212.32 g/mol
LogP0.61
Rot. Bonds3

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

3-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine (PubChem CID 66444873) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 3-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine.

Molecular Properties

Compound Name3-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine
PubChem CID66444873
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name3-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine
SMILESCCc1n[nH]c(CC2CSCCN2)n1
InChIInChI=1S/C9H16N4S/c1-2-8-11-9(13-12-8)5-7-6-14-4-3-10-7/h7,10H,2-6H2,1H3,(H,11,12,13)
InChIKeySCWDGBSAXFKOKZ-UHFFFAOYSA-N
XLogP0.61
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine?
The IUPAC name of 3-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine (CID 66444873) is 3-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine.
What is the SMILES notation for 3-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine?
The canonical SMILES for 3-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine is CCc1n[nH]c(CC2CSCCN2)n1.
What is the InChIKey of 3-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine?
The InChIKey is SCWDGBSAXFKOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-2-8-11-9(13-12-8)5-7-6-14-4-3-10-7/h7,10H,2-6H2,1H3,(H,11,12,13).
What are the key properties of 3-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine?
3-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine has a molecular weight of 212.32 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine is sourced from PubChem (CID 66444873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).