5-(4-tert-butylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione

C23H29N4OS+ — CID 7330010

IUPAC5-(4-tert-butylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
SMILESCC(C)(C)c1ccc(-c2nn(C[NH+]3CCOCC3)c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C23H28N4OS/c1-23(2,3)19-11-9-18(10-12-19)21-24-26(17-25-13-15-28-16-14-25)22(29)27(21)20-7-5-4-6-8-20/h4-12H,13-17H2,1-3H3/p+1
InChIKeyNKMOADREEOTFLW-UHFFFAOYSA-O
MW409.58 g/mol
LogP3.24
Rot. Bonds4

About 5-(4-tert-butylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione

5-(4-tert-butylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 7330010) has the molecular formula C23H29N4OS+ and a molecular weight of 409.58 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
PubChem CID7330010
Molecular FormulaC23H29N4OS+
Molecular Weight409.58 g/mol
Exact Mass409.21
IUPAC Name5-(4-tert-butylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
SMILESCC(C)(C)c1ccc(-c2nn(C[NH+]3CCOCC3)c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C23H28N4OS/c1-23(2,3)19-11-9-18(10-12-19)21-24-26(17-25-13-15-28-16-14-25)22(29)27(21)20-7-5-4-6-8-20/h4-12H,13-17H2,1-3H3/p+1
InChIKeyNKMOADREEOTFLW-UHFFFAOYSA-O
XLogP3.24
TPSA36.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-tert-butylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione (CID 7330010) is 5-(4-tert-butylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-tert-butylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-tert-butylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione is CC(C)(C)c1ccc(-c2nn(C[NH+]3CCOCC3)c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is NKMOADREEOTFLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N4OS/c1-23(2,3)19-11-9-18(10-12-19)21-24-26(17-25-13-15-28-16-14-25)22(29)27(21)20-7-5-4-6-8-20/h4-12H,13-17H2,1-3H3/p+1.
What are the key properties of 5-(4-tert-butylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione?
5-(4-tert-butylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 409.58 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 7330010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).