4-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione

C14H18N4S2 — CID 791037

IUPAC4-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(CN3CCSCC3)n[nH]c2=S)cc1
InChIInChI=1S/C14H18N4S2/c1-11-2-4-12(5-3-11)18-13(15-16-14(18)19)10-17-6-8-20-9-7-17/h2-5H,6-10H2,1H3,(H,16,19)
InChIKeyROQJFQXTYVUONB-UHFFFAOYSA-N
MW306.46 g/mol
LogP2.79
Rot. Bonds3

About 4-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione

4-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 791037) has the molecular formula C14H18N4S2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID791037
Molecular FormulaC14H18N4S2
Molecular Weight306.46 g/mol
Exact Mass306.10
IUPAC Name4-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(CN3CCSCC3)n[nH]c2=S)cc1
InChIInChI=1S/C14H18N4S2/c1-11-2-4-12(5-3-11)18-13(15-16-14(18)19)10-17-6-8-20-9-7-17/h2-5H,6-10H2,1H3,(H,16,19)
InChIKeyROQJFQXTYVUONB-UHFFFAOYSA-N
XLogP2.79
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 52.79
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 4-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 791037) is 4-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(CN3CCSCC3)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ROQJFQXTYVUONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S2/c1-11-2-4-12(5-3-11)18-13(15-16-14(18)19)10-17-6-8-20-9-7-17/h2-5H,6-10H2,1H3,(H,16,19).
What are the key properties of 4-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 306.46 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 791037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).