4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione

C16H22N4OS — CID 78785988

IUPAC4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
SMILESCCn1c(-c2cccc(C)c2)nn(CN2CCOCC2)c1=S
InChIInChI=1S/C16H22N4OS/c1-3-19-15(14-6-4-5-13(2)11-14)17-20(16(19)22)12-18-7-9-21-10-8-18/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyFLPWBJKUMVBPOB-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.70
Rot. Bonds4

About 4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione

4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 78785988) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID78785988
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
SMILESCCn1c(-c2cccc(C)c2)nn(CN2CCOCC2)c1=S
InChIInChI=1S/C16H22N4OS/c1-3-19-15(14-6-4-5-13(2)11-14)17-20(16(19)22)12-18-7-9-21-10-8-18/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyFLPWBJKUMVBPOB-UHFFFAOYSA-N
XLogP2.70
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9279467
4-methyl-5-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17440465
4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione
CID 3115115
1-[[4-ethyl-3-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-pentylpiperidine-4-carboxamide
CID 78904525
2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 11463520
5-(4-chlorophenyl)-2,4-bis(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 134121468
2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
CID 980223
4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 7661916
1-(3-methylphenyl)-4-(morpholin-4-ylmethyl)tetrazole-5-thione
CID 9179350
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 29426003
4-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 14784002
4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9193533

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione (CID 78785988) is 4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione is CCn1c(-c2cccc(C)c2)nn(CN2CCOCC2)c1=S.
What is the InChIKey of 4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is FLPWBJKUMVBPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-3-19-15(14-6-4-5-13(2)11-14)17-20(16(19)22)12-18-7-9-21-10-8-18/h4-6,11H,3,7-10,12H2,1-2H3.
What are the key properties of 4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 318.45 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 78785988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).