3-(2-chlorophenyl)-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione

C15H19ClN4OS — CID 4291278

IUPAC3-(2-chlorophenyl)-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2Cl)n1CCCN1CCOCC1
InChIInChI=1S/C15H19ClN4OS/c16-13-5-2-1-4-12(13)14-17-18-15(22)20(14)7-3-6-19-8-10-21-11-9-19/h1-2,4-5H,3,6-11H2,(H,18,22)
InChIKeyLHDMEKMVNAHGED-UHFFFAOYSA-N
MW338.86 g/mol
LogP2.98
Rot. Bonds5

About 3-(2-chlorophenyl)-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione

3-(2-chlorophenyl)-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4291278) has the molecular formula C15H19ClN4OS and a molecular weight of 338.86 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID4291278
Molecular FormulaC15H19ClN4OS
Molecular Weight338.86 g/mol
Exact Mass338.10
IUPAC Name3-(2-chlorophenyl)-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2Cl)n1CCCN1CCOCC1
InChIInChI=1S/C15H19ClN4OS/c16-13-5-2-1-4-12(13)14-17-18-15(22)20(14)7-3-6-19-8-10-21-11-9-19/h1-2,4-5H,3,6-11H2,(H,18,22)
InChIKeyLHDMEKMVNAHGED-UHFFFAOYSA-N
XLogP2.98
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 52.98
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 3-(2-chlorophenyl)-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-chlorophenyl)-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione (CID 4291278) is 3-(2-chlorophenyl)-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-chlorophenyl)-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-chlorophenyl)-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2Cl)n1CCCN1CCOCC1.
What is the InChIKey of 3-(2-chlorophenyl)-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LHDMEKMVNAHGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4OS/c16-13-5-2-1-4-12(13)14-17-18-15(22)20(14)7-3-6-19-8-10-21-11-9-19/h1-2,4-5H,3,6-11H2,(H,18,22).
What are the key properties of 3-(2-chlorophenyl)-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione?
3-(2-chlorophenyl)-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 338.86 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4291278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).