2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione

C18H25N4O3S+ — CID 4183310

IUPAC2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nn(C[NH+]3CCC4(CC3)OCCO4)c(=S)n2C)cc1
InChIInChI=1S/C18H24N4O3S/c1-20-16(14-3-5-15(23-2)6-4-14)19-22(17(20)26)13-21-9-7-18(8-10-21)24-11-12-25-18/h3-6H,7-13H2,1-2H3/p+1
InChIKeyLLLITWBJTAERML-UHFFFAOYSA-O
MW377.49 g/mol
LogP1.01
Rot. Bonds4

About 2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione

2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione (PubChem CID 4183310) has the molecular formula C18H25N4O3S+ and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
PubChem CID4183310
Molecular FormulaC18H25N4O3S+
Molecular Weight377.49 g/mol
Exact Mass377.16
IUPAC Name2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nn(C[NH+]3CCC4(CC3)OCCO4)c(=S)n2C)cc1
InChIInChI=1S/C18H24N4O3S/c1-20-16(14-3-5-15(23-2)6-4-14)19-22(17(20)26)13-21-9-7-18(8-10-21)24-11-12-25-18/h3-6H,7-13H2,1-2H3/p+1
InChIKeyLLLITWBJTAERML-UHFFFAOYSA-O
XLogP1.01
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 27077058
methyl (2R)-4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233637
2-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 55860945
2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 24650861
5-(4-methoxyphenyl)-4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 36622481
2-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 47089126
N-cyclopropyl-2-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide
CID 9282118
1-[4-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone
CID 27077059
2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9281691
5-(4-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione
CID 18084699
5-(4-fluorophenyl)-4-methyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9280329
2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 9280139

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione (CID 4183310) is 2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione is COc1ccc(-c2nn(C[NH+]3CCC4(CC3)OCCO4)c(=S)n2C)cc1.
What is the InChIKey of 2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is LLLITWBJTAERML-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N4O3S/c1-20-16(14-3-5-15(23-2)6-4-14)19-22(17(20)26)13-21-9-7-18(8-10-21)24-11-12-25-18/h3-6H,7-13H2,1-2H3/p+1.
What are the key properties of 2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?
2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 377.49 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 4183310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).