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

C14H17ClN4OS — CID 5044512

IUPAC3-(2-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2Cl)n1CCN1CCOCC1
InChIInChI=1S/C14H17ClN4OS/c15-12-4-2-1-3-11(12)13-16-17-14(21)19(13)6-5-18-7-9-20-10-8-18/h1-4H,5-10H2,(H,17,21)
InChIKeyWQIZYVUBWJGLGO-UHFFFAOYSA-N
MW324.84 g/mol
LogP2.59
Rot. Bonds4

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

3-(2-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 5044512) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID5044512
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name3-(2-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2Cl)n1CCN1CCOCC1
InChIInChI=1S/C14H17ClN4OS/c15-12-4-2-1-3-11(12)13-16-17-14(21)19(13)6-5-18-7-9-20-10-8-18/h1-4H,5-10H2,(H,17,21)
InChIKeyWQIZYVUBWJGLGO-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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Related Compounds

3-(2-chlorophenyl)-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione
CID 4291278
3-(4-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
CID 56696930
3-(2-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 695720
3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 779629
3-pyridin-4-yl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione
CID 24824935
4-[3-[4-(2-chlorophenyl)phenyl]propyl]morpholine
CID 170869885
3-(2-chlorophenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 30861342
3-pyridin-2-yl-4-(2-thiomorpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
CID 106326127
4-(2-fluoroethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 165482341
4-[3-[3-(2-chlorophenyl)phenyl]propyl]morpholine
CID 170869982
5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 740548
4-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]morpholine
CID 6465501

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione (CID 5044512) is 3-(2-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2Cl)n1CCN1CCOCC1.
What is the InChIKey of 3-(2-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WQIZYVUBWJGLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4OS/c15-12-4-2-1-3-11(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-(2-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione?
3-(2-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-(2-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5044512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).