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

C13H15ClN4S2 — CID 791040

IUPAC4-(2-chlorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CN2CCSCC2)n1-c1ccccc1Cl
InChIInChI=1S/C13H15ClN4S2/c14-10-3-1-2-4-11(10)18-12(15-16-13(18)19)9-17-5-7-20-8-6-17/h1-4H,5-9H2,(H,16,19)
InChIKeyDXOJBDCEIIUBJP-UHFFFAOYSA-N
MW326.88 g/mol
LogP3.13
Rot. Bonds3

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

4-(2-chlorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 791040) has the molecular formula C13H15ClN4S2 and a molecular weight of 326.88 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID791040
Molecular FormulaC13H15ClN4S2
Molecular Weight326.88 g/mol
Exact Mass326.04
IUPAC Name4-(2-chlorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CN2CCSCC2)n1-c1ccccc1Cl
InChIInChI=1S/C13H15ClN4S2/c14-10-3-1-2-4-11(10)18-12(15-16-13(18)19)9-17-5-7-20-8-6-17/h1-4H,5-9H2,(H,16,19)
InChIKeyDXOJBDCEIIUBJP-UHFFFAOYSA-N
XLogP3.13
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.88
LogP ≤ 53.13
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

4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
CID 4994562
4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-4H-1,2,4-triazole-3-thiol
CID 3856639
5-((3-Chloroanilino)methyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 865934
5-[(2-chloroanilino)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 865371
5-{2-[4-(4-chlorophenyl)-1-piperazinyl]ethyl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 1099098
4-(2-fluorophenyl)-5-(4-thiomorpholinylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 5135823
4-(3-chlorophenyl)-5-(4-thiomorpholinylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 27271314
benzene;4-(2-chlorophenyl)-3-methanidyl-1H-1,2,4-triazole-5-thione;yttrium
CID 134972860
4-(3-fluorophenyl)-5-(4-thiomorpholinylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 27271312
5-[(2-chloroanilino)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 865935
4-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
CID 2513432
4-(4-chlorophenyl)-5-[(4-methyl-1-piperazinyl)methyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2837586

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-chlorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 791040) is 4-(2-chlorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-chlorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-chlorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CN2CCSCC2)n1-c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DXOJBDCEIIUBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S2/c14-10-3-1-2-4-11(10)18-12(15-16-13(18)19)9-17-5-7-20-8-6-17/h1-4H,5-9H2,(H,16,19).
What are the key properties of 4-(2-chlorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-(2-chlorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 326.88 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 791040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).