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

C13H22N4OS — CID 43645362

IUPAC4-cyclopentyl-3-(3-ethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCC1COCCN1c1n[nH]c(=S)n1C1CCCC1
InChIInChI=1S/C13H22N4OS/c1-2-10-9-18-8-7-16(10)12-14-15-13(19)17(12)11-5-3-4-6-11/h10-11H,2-9H2,1H3,(H,15,19)
InChIKeyIEWBCFNSLBULTM-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.67
Rot. Bonds3

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

4-cyclopentyl-3-(3-ethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 43645362) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-cyclopentyl-3-(3-ethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-3-(3-ethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID43645362
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name4-cyclopentyl-3-(3-ethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCC1COCCN1c1n[nH]c(=S)n1C1CCCC1
InChIInChI=1S/C13H22N4OS/c1-2-10-9-18-8-7-16(10)12-14-15-13(19)17(12)11-5-3-4-6-11/h10-11H,2-9H2,1H3,(H,15,19)
InChIKeyIEWBCFNSLBULTM-UHFFFAOYSA-N
XLogP2.67
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-isobutyl-5-morpholin-4-yl-4H-1,2,4-triazole-3-thiol
CID 4962613
5-piperidin-1-yl-4-(tetrahydrofuran-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
CID 16227437
4-cyclopropyl-5-morpholin-4-yl-4H-1,2,4-triazole-3-thiol
CID 16227439
4-(2-methoxyethyl)-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione
CID 16768014
3-morpholin-4-yl-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 16768017
4-butyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione
CID 16768331
4-(1-methoxypropan-2-yl)-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione
CID 16768397
3-morpholin-4-yl-4-propyl-1H-1,2,4-triazole-5-thione
CID 16768501
4-[[(2S)-oxolan-2-yl]methyl]-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione
CID 25323454
4-[[(2R)-oxolan-2-yl]methyl]-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione
CID 25323455
4-cyclohexyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione
CID 43424290
4-cyclopentyl-3-(4-methoxypiperidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 43645256

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-3-(3-ethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-3-(3-ethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione (CID 43645362) is 4-cyclopentyl-3-(3-ethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-3-(3-ethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-3-(3-ethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione is CCC1COCCN1c1n[nH]c(=S)n1C1CCCC1.
What is the InChIKey of 4-cyclopentyl-3-(3-ethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IEWBCFNSLBULTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-2-10-9-18-8-7-16(10)12-14-15-13(19)17(12)11-5-3-4-6-11/h10-11H,2-9H2,1H3,(H,15,19).
What are the key properties of 4-cyclopentyl-3-(3-ethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-3-(3-ethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 282.41 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-(3-ethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).