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

C13H22N4S — CID 66445073

IUPAC3-[(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine
SMILESCn1nc(C2CCCC2)nc1CC1CSCCN1
InChIInChI=1S/C13H22N4S/c1-17-12(8-11-9-18-7-6-14-11)15-13(16-17)10-4-2-3-5-10/h10-11,14H,2-9H2,1H3
InChIKeyAPGWILDWTOYSCQ-UHFFFAOYSA-N
MW266.41 g/mol
LogP1.72
Rot. Bonds3

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

3-[(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine (PubChem CID 66445073) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-[(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine.

Molecular Properties

Compound Name3-[(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine
PubChem CID66445073
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name3-[(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine
SMILESCn1nc(C2CCCC2)nc1CC1CSCCN1
InChIInChI=1S/C13H22N4S/c1-17-12(8-11-9-18-7-6-14-11)15-13(16-17)10-4-2-3-5-10/h10-11,14H,2-9H2,1H3
InChIKeyAPGWILDWTOYSCQ-UHFFFAOYSA-N
XLogP1.72
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine?
The IUPAC name of 3-[(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine (CID 66445073) is 3-[(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine.
What is the SMILES notation for 3-[(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine?
The canonical SMILES for 3-[(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine is Cn1nc(C2CCCC2)nc1CC1CSCCN1.
What is the InChIKey of 3-[(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine?
The InChIKey is APGWILDWTOYSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-17-12(8-11-9-18-7-6-14-11)15-13(16-17)10-4-2-3-5-10/h10-11,14H,2-9H2,1H3.
What are the key properties of 3-[(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine?
3-[(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine has a molecular weight of 266.41 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine is sourced from PubChem (CID 66445073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).