5-(3-methoxyphenyl)-4-methyl-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione

C15H21N4O2S+ — CID 3296280

IUPAC5-(3-methoxyphenyl)-4-methyl-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione
SMILESCOc1cccc(-c2nn(C[NH+]3CCOCC3)c(=S)n2C)c1
InChIInChI=1S/C15H20N4O2S/c1-17-14(12-4-3-5-13(10-12)20-2)16-19(15(17)22)11-18-6-8-21-9-7-18/h3-5,10H,6-9,11H2,1-2H3/p+1
InChIKeyHXUDYELGMMQYAW-UHFFFAOYSA-O
MW321.43 g/mol
LogP0.50
Rot. Bonds4

About 5-(3-methoxyphenyl)-4-methyl-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione

5-(3-methoxyphenyl)-4-methyl-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 3296280) has the molecular formula C15H21N4O2S+ and a molecular weight of 321.43 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-4-methyl-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-4-methyl-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID3296280
Molecular FormulaC15H21N4O2S+
Molecular Weight321.43 g/mol
Exact Mass321.14
IUPAC Name5-(3-methoxyphenyl)-4-methyl-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione
SMILESCOc1cccc(-c2nn(C[NH+]3CCOCC3)c(=S)n2C)c1
InChIInChI=1S/C15H20N4O2S/c1-17-14(12-4-3-5-13(10-12)20-2)16-19(15(17)22)11-18-6-8-21-9-7-18/h3-5,10H,6-9,11H2,1-2H3/p+1
InChIKeyHXUDYELGMMQYAW-UHFFFAOYSA-O
XLogP0.50
TPSA45.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(3-methoxyphenyl)-4-methyl-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione with MolForge

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Related Compounds

4-(3-methoxybenzyl)-N-(2-methoxyethyl)-1-piperazinecarbothioamide
CID 2171098
4-allyl-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 883478
4-allyl-5-(3-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 895451
3-(4-Methoxyphenyl)-1-(morpholin-4-ylmethyl)-1,2,4-triazoline-5-thione
CID 726039
5-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(4-fluorophenyl)methylideneamino]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 139198040
5-(3-methoxyphenyl)-4-methyl-2-(pyrrolidin-1-ylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 694796
4-cyclohexyl-3-(4-methoxyphenyl)-1-(morpholinomethyl)-1H-1,2,4-triazole-5(4H)-thione
CID 2363750
4-[3-(3-Methoxy-phenyl)-4-methyl-5-thioxo-4,5-dihydro-[1,2,4]triazol-1-ylmethyl]-piperazine-1-carboxylic acid ethyl ester
CID 598807
5-(3-Methoxyphenyl)-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 685044
5-(3-ethoxyphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 798305
5-(3,4-Dimethoxyphenyl)-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 1312010
5-(3-methoxyphenyl)-4-methyl-2-[(4-methylpiperidin-1-yl)methyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 4127565

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-4-methyl-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 5-(3-methoxyphenyl)-4-methyl-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione (CID 3296280) is 5-(3-methoxyphenyl)-4-methyl-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(3-methoxyphenyl)-4-methyl-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(3-methoxyphenyl)-4-methyl-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione is COc1cccc(-c2nn(C[NH+]3CCOCC3)c(=S)n2C)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-4-methyl-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is HXUDYELGMMQYAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N4O2S/c1-17-14(12-4-3-5-13(10-12)20-2)16-19(15(17)22)11-18-6-8-21-9-7-18/h3-5,10H,6-9,11H2,1-2H3/p+1.
What are the key properties of 5-(3-methoxyphenyl)-4-methyl-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione?
5-(3-methoxyphenyl)-4-methyl-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 321.43 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-4-methyl-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 3296280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).