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

C12H20N4S — CID 82908189

IUPAC3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)thiomorpholine
SMILESC1CCC(c2n[nH]c(C3CSCCN3)n2)CC1
InChIInChI=1S/C12H20N4S/c1-2-4-9(5-3-1)11-14-12(16-15-11)10-8-17-7-6-13-10/h9-10,13H,1-8H2,(H,14,15,16)
InChIKeyXPWRAGIXRWCASP-UHFFFAOYSA-N
MW252.39 g/mol
LogP2.23
Rot. Bonds2

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

3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)thiomorpholine (PubChem CID 82908189) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)thiomorpholine.

Molecular Properties

Compound Name3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)thiomorpholine
PubChem CID82908189
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)thiomorpholine
SMILESC1CCC(c2n[nH]c(C3CSCCN3)n2)CC1
InChIInChI=1S/C12H20N4S/c1-2-4-9(5-3-1)11-14-12(16-15-11)10-8-17-7-6-13-10/h9-10,13H,1-8H2,(H,14,15,16)
InChIKeyXPWRAGIXRWCASP-UHFFFAOYSA-N
XLogP2.23
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)thiomorpholine?
The IUPAC name of 3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)thiomorpholine (CID 82908189) is 3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)thiomorpholine.
What is the SMILES notation for 3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)thiomorpholine?
The canonical SMILES for 3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)thiomorpholine is C1CCC(c2n[nH]c(C3CSCCN3)n2)CC1.
What is the InChIKey of 3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)thiomorpholine?
The InChIKey is XPWRAGIXRWCASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-2-4-9(5-3-1)11-14-12(16-15-11)10-8-17-7-6-13-10/h9-10,13H,1-8H2,(H,14,15,16).
What are the key properties of 3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)thiomorpholine?
3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)thiomorpholine has a molecular weight of 252.39 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)thiomorpholine is sourced from PubChem (CID 82908189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).