4-cyclopentyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione

C12H20N4OS — CID 43645424

IUPAC4-cyclopentyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1CN(c2n[nH]c(=S)n2C2CCCC2)CCO1
InChIInChI=1S/C12H20N4OS/c1-9-8-15(6-7-17-9)11-13-14-12(18)16(11)10-4-2-3-5-10/h9-10H,2-8H2,1H3,(H,14,18)
InChIKeySRSVKBJIUOPGQM-UHFFFAOYSA-N
MW268.39 g/mol
LogP2.28
Rot. Bonds2

About 4-cyclopentyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione

4-cyclopentyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 43645424) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 4-cyclopentyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID43645424
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name4-cyclopentyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1CN(c2n[nH]c(=S)n2C2CCCC2)CCO1
InChIInChI=1S/C12H20N4OS/c1-9-8-15(6-7-17-9)11-13-14-12(18)16(11)10-4-2-3-5-10/h9-10H,2-8H2,1H3,(H,14,18)
InChIKeySRSVKBJIUOPGQM-UHFFFAOYSA-N
XLogP2.28
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione (CID 43645424) is 4-cyclopentyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione is CC1CN(c2n[nH]c(=S)n2C2CCCC2)CCO1.
What is the InChIKey of 4-cyclopentyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SRSVKBJIUOPGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-9-8-15(6-7-17-9)11-13-14-12(18)16(11)10-4-2-3-5-10/h9-10H,2-8H2,1H3,(H,14,18).
What are the key properties of 4-cyclopentyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 268.39 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).