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

C9H16N4OS — CID 43645553

IUPAC4-ethyl-3-(3-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N2CCOCC2C)n[nH]c1=S
InChIInChI=1S/C9H16N4OS/c1-3-12-8(10-11-9(12)15)13-4-5-14-6-7(13)2/h7H,3-6H2,1-2H3,(H,11,15)
InChIKeyUHSVWUJHHPEZIG-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.19
Rot. Bonds2

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

4-ethyl-3-(3-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 43645553) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 4-ethyl-3-(3-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(3-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID43645553
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name4-ethyl-3-(3-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N2CCOCC2C)n[nH]c1=S
InChIInChI=1S/C9H16N4OS/c1-3-12-8(10-11-9(12)15)13-4-5-14-6-7(13)2/h7H,3-6H2,1-2H3,(H,11,15)
InChIKeyUHSVWUJHHPEZIG-UHFFFAOYSA-N
XLogP1.19
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.19
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

(3R)-4-[5-(ethoxymethyl)-4-ethyl-1,2,4-triazol-3-yl]-3-methylmorpholine
CID 167784494
4-ethyl-3-(3,4,5-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
CID 114538847
4-ethyl-3-(3-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 61224454
3-(2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 43424255
3-(azocan-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 43424246
4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 103501288
4-ethyl-3-(oxan-3-yl)-1H-1,2,4-triazole-5-thione
CID 115389677
4-ethyl-3-(4-propan-2-ylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
CID 43645308
(3R)-3-methyl-4-[4-methyl-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]morpholine
CID 155440037
(3R)-3-methyl-4-[4-methyl-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]morpholine
CID 155439964
3-(2-methyl-1,4-oxazepan-4-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 62973289
4-ethyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1H-1,2,4-triazole-5-thione
CID 55236144

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(3-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(3-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione (CID 43645553) is 4-ethyl-3-(3-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(3-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(3-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione is CCn1c(N2CCOCC2C)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(3-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UHSVWUJHHPEZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-3-12-8(10-11-9(12)15)13-4-5-14-6-7(13)2/h7H,3-6H2,1-2H3,(H,11,15).
What are the key properties of 4-ethyl-3-(3-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(3-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 228.32 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).