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

C12H20N4S — CID 66445655

IUPAC3-[(3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine
SMILESC1CCC(c2n[nH]c(CC3CSCCN3)n2)C1
InChIInChI=1S/C12H20N4S/c1-2-4-9(3-1)12-14-11(15-16-12)7-10-8-17-6-5-13-10/h9-10,13H,1-8H2,(H,14,15,16)
InChIKeyQQCJBWPGCQVOJN-UHFFFAOYSA-N
MW252.39 g/mol
LogP1.71
Rot. Bonds3

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

3-[(3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine (PubChem CID 66445655) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 3-[(3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine.

Molecular Properties

Compound Name3-[(3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine
PubChem CID66445655
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name3-[(3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine
SMILESC1CCC(c2n[nH]c(CC3CSCCN3)n2)C1
InChIInChI=1S/C12H20N4S/c1-2-4-9(3-1)12-14-11(15-16-12)7-10-8-17-6-5-13-10/h9-10,13H,1-8H2,(H,14,15,16)
InChIKeyQQCJBWPGCQVOJN-UHFFFAOYSA-N
XLogP1.71
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine?
The IUPAC name of 3-[(3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine (CID 66445655) is 3-[(3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine.
What is the SMILES notation for 3-[(3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine?
The canonical SMILES for 3-[(3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine is C1CCC(c2n[nH]c(CC3CSCCN3)n2)C1.
What is the InChIKey of 3-[(3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine?
The InChIKey is QQCJBWPGCQVOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-2-4-9(3-1)12-14-11(15-16-12)7-10-8-17-6-5-13-10/h9-10,13H,1-8H2,(H,14,15,16).
What are the key properties of 3-[(3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine?
3-[(3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine has a molecular weight of 252.39 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine is sourced from PubChem (CID 66445655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).