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

C13H22N4S — CID 66445656

IUPAC3-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine
SMILESC1CCC(c2n[nH]c(CC3CSCCN3)n2)CC1
InChIInChI=1S/C13H22N4S/c1-2-4-10(5-3-1)13-15-12(16-17-13)8-11-9-18-7-6-14-11/h10-11,14H,1-9H2,(H,15,16,17)
InChIKeyWSMMVKPFPFXUQM-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.10
Rot. Bonds3

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

3-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine (PubChem CID 66445656) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine.

Molecular Properties

Compound Name3-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine
PubChem CID66445656
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name3-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine
SMILESC1CCC(c2n[nH]c(CC3CSCCN3)n2)CC1
InChIInChI=1S/C13H22N4S/c1-2-4-10(5-3-1)13-15-12(16-17-13)8-11-9-18-7-6-14-11/h10-11,14H,1-9H2,(H,15,16,17)
InChIKeyWSMMVKPFPFXUQM-UHFFFAOYSA-N
XLogP2.10
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.10
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)methyl]thiomorpholine?
The IUPAC name of 3-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine (CID 66445656) is 3-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine.
What is the SMILES notation for 3-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine?
The canonical SMILES for 3-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine is C1CCC(c2n[nH]c(CC3CSCCN3)n2)CC1.
What is the InChIKey of 3-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine?
The InChIKey is WSMMVKPFPFXUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-2-4-10(5-3-1)13-15-12(16-17-13)8-11-9-18-7-6-14-11/h10-11,14H,1-9H2,(H,15,16,17).
What are the key properties of 3-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine?
3-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine has a molecular weight of 266.41 g/mol, XLogP of 2.10, 3 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)methyl]thiomorpholine is sourced from PubChem (CID 66445656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).