5-(4-chlorophenyl)-2-methyl-4-morpholin-4-yl-1,2,4-triazole-3-thione

C13H15ClN4OS — CID 95931615

IUPAC5-(4-chlorophenyl)-2-methyl-4-morpholin-4-yl-1,2,4-triazole-3-thione
SMILESCn1nc(-c2ccc(Cl)cc2)n(N2CCOCC2)c1=S
InChIInChI=1S/C13H15ClN4OS/c1-16-13(20)18(17-6-8-19-9-7-17)12(15-16)10-2-4-11(14)5-3-10/h2-5H,6-9H2,1H3
InChIKeyREGAUZGCYQMIBT-UHFFFAOYSA-N
MW310.81 g/mol
LogP2.24
Rot. Bonds2

About 5-(4-chlorophenyl)-2-methyl-4-morpholin-4-yl-1,2,4-triazole-3-thione

5-(4-chlorophenyl)-2-methyl-4-morpholin-4-yl-1,2,4-triazole-3-thione (PubChem CID 95931615) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-methyl-4-morpholin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-methyl-4-morpholin-4-yl-1,2,4-triazole-3-thione
PubChem CID95931615
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC Name5-(4-chlorophenyl)-2-methyl-4-morpholin-4-yl-1,2,4-triazole-3-thione
SMILESCn1nc(-c2ccc(Cl)cc2)n(N2CCOCC2)c1=S
InChIInChI=1S/C13H15ClN4OS/c1-16-13(20)18(17-6-8-19-9-7-17)12(15-16)10-2-4-11(14)5-3-10/h2-5H,6-9H2,1H3
InChIKeyREGAUZGCYQMIBT-UHFFFAOYSA-N
XLogP2.24
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chlorophenyl)-2-methyl-4-morpholin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-chlorophenyl)-2-methyl-4-morpholin-4-yl-1,2,4-triazole-3-thione (CID 95931615) is 5-(4-chlorophenyl)-2-methyl-4-morpholin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-2-methyl-4-morpholin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-chlorophenyl)-2-methyl-4-morpholin-4-yl-1,2,4-triazole-3-thione is Cn1nc(-c2ccc(Cl)cc2)n(N2CCOCC2)c1=S.
What is the InChIKey of 5-(4-chlorophenyl)-2-methyl-4-morpholin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is REGAUZGCYQMIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-16-13(20)18(17-6-8-19-9-7-17)12(15-16)10-2-4-11(14)5-3-10/h2-5H,6-9H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-2-methyl-4-morpholin-4-yl-1,2,4-triazole-3-thione?
5-(4-chlorophenyl)-2-methyl-4-morpholin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 310.81 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-methyl-4-morpholin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 95931615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).