4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione

C22H26N4OS2 — CID 16761391

IUPAC4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
SMILESCc1ccc(SCc2nn(CN3CCOCC3)c(=S)n2-c2cccc(C)c2)cc1
InChIInChI=1S/C22H26N4OS2/c1-17-6-8-20(9-7-17)29-15-21-23-25(16-24-10-12-27-13-11-24)22(28)26(21)19-5-3-4-18(2)14-19/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyQFIJNLGLWYDVEZ-UHFFFAOYSA-N
MW426.61 g/mol
LogP4.60
Rot. Bonds6

About 4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione

4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 16761391) has the molecular formula C22H26N4OS2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID16761391
Molecular FormulaC22H26N4OS2
Molecular Weight426.61 g/mol
Exact Mass426.15
IUPAC Name4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
SMILESCc1ccc(SCc2nn(CN3CCOCC3)c(=S)n2-c2cccc(C)c2)cc1
InChIInChI=1S/C22H26N4OS2/c1-17-6-8-20(9-7-17)29-15-21-23-25(16-24-10-12-27-13-11-24)22(28)26(21)19-5-3-4-18(2)14-19/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyQFIJNLGLWYDVEZ-UHFFFAOYSA-N
XLogP4.60
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione (CID 16761391) is 4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione is Cc1ccc(SCc2nn(CN3CCOCC3)c(=S)n2-c2cccc(C)c2)cc1.
What is the InChIKey of 4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is QFIJNLGLWYDVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS2/c1-17-6-8-20(9-7-17)29-15-21-23-25(16-24-10-12-27-13-11-24)22(28)26(21)19-5-3-4-18(2)14-19/h3-9,14H,10-13,15-16H2,1-2H3.
What are the key properties of 4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 426.61 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 16761391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).