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

C10H18N4S — CID 105484126

IUPAC3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]thiomorpholine
SMILESCC(C)Cc1nc(C2CSCCN2)n[nH]1
InChIInChI=1S/C10H18N4S/c1-7(2)5-9-12-10(14-13-9)8-6-15-4-3-11-8/h7-8,11H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyJATSLCDARVZHCF-UHFFFAOYSA-N
MW226.35 g/mol
LogP1.38
Rot. Bonds3

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

3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]thiomorpholine (PubChem CID 105484126) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is 3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]thiomorpholine.

Molecular Properties

Compound Name3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]thiomorpholine
PubChem CID105484126
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]thiomorpholine
SMILESCC(C)Cc1nc(C2CSCCN2)n[nH]1
InChIInChI=1S/C10H18N4S/c1-7(2)5-9-12-10(14-13-9)8-6-15-4-3-11-8/h7-8,11H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyJATSLCDARVZHCF-UHFFFAOYSA-N
XLogP1.38
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]thiomorpholine?
The IUPAC name of 3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]thiomorpholine (CID 105484126) is 3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]thiomorpholine.
What is the SMILES notation for 3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]thiomorpholine?
The canonical SMILES for 3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]thiomorpholine is CC(C)Cc1nc(C2CSCCN2)n[nH]1.
What is the InChIKey of 3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]thiomorpholine?
The InChIKey is JATSLCDARVZHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-7(2)5-9-12-10(14-13-9)8-6-15-4-3-11-8/h7-8,11H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of 3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]thiomorpholine?
3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]thiomorpholine has a molecular weight of 226.35 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]thiomorpholine is sourced from PubChem (CID 105484126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).