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

C14H17ClN4OS — CID 56696930

IUPAC3-(4-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(Cl)cc2)n1CCN1CCOCC1
InChIInChI=1S/C14H17ClN4OS/c15-12-3-1-11(2-4-12)13-16-17-14(21)19(13)6-5-18-7-9-20-10-8-18/h1-4H,5-10H2,(H,17,21)
InChIKeyPBFHOINPQCZABV-UHFFFAOYSA-N
MW324.84 g/mol
LogP2.59
Rot. Bonds4

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

3-(4-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 56696930) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID56696930
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name3-(4-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(Cl)cc2)n1CCN1CCOCC1
InChIInChI=1S/C14H17ClN4OS/c15-12-3-1-11(2-4-12)13-16-17-14(21)19(13)6-5-18-7-9-20-10-8-18/h1-4H,5-10H2,(H,17,21)
InChIKeyPBFHOINPQCZABV-UHFFFAOYSA-N
XLogP2.59
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 52.59
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-(4-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione (CID 56696930) is 3-(4-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccc(Cl)cc2)n1CCN1CCOCC1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PBFHOINPQCZABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4OS/c15-12-3-1-11(2-4-12)13-16-17-14(21)19(13)6-5-18-7-9-20-10-8-18/h1-4H,5-10H2,(H,17,21).
What are the key properties of 3-(4-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione?
3-(4-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 324.84 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 56696930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).