3-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione

C20H20Cl2N4OS — CID 155490632

IUPAC3-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(N2CCC(c3n[nH]c(=S)n3-c3ccc(Cl)cc3)CC2)ccc1Cl
InChIInChI=1S/C20H20Cl2N4OS/c1-27-18-12-16(6-7-17(18)22)25-10-8-13(9-11-25)19-23-24-20(28)26(19)15-4-2-14(21)3-5-15/h2-7,12-13H,8-11H2,1H3,(H,24,28)
InChIKeyJNRINTDFOSWBKP-UHFFFAOYSA-N
MW435.38 g/mol
LogP5.63
Rot. Bonds4

About 3-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione

3-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 155490632) has the molecular formula C20H20Cl2N4OS and a molecular weight of 435.38 g/mol. Its IUPAC name is 3-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID155490632
Molecular FormulaC20H20Cl2N4OS
Molecular Weight435.38 g/mol
Exact Mass434.07
IUPAC Name3-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(N2CCC(c3n[nH]c(=S)n3-c3ccc(Cl)cc3)CC2)ccc1Cl
InChIInChI=1S/C20H20Cl2N4OS/c1-27-18-12-16(6-7-17(18)22)25-10-8-13(9-11-25)19-23-24-20(28)26(19)15-4-2-14(21)3-5-15/h2-7,12-13H,8-11H2,1H3,(H,24,28)
InChIKeyJNRINTDFOSWBKP-UHFFFAOYSA-N
XLogP5.63
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.38
LogP ≤ 55.63
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-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione (CID 155490632) is 3-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione is COc1cc(N2CCC(c3n[nH]c(=S)n3-c3ccc(Cl)cc3)CC2)ccc1Cl.
What is the InChIKey of 3-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JNRINTDFOSWBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4OS/c1-27-18-12-16(6-7-17(18)22)25-10-8-13(9-11-25)19-23-24-20(28)26(19)15-4-2-14(21)3-5-15/h2-7,12-13H,8-11H2,1H3,(H,24,28).
What are the key properties of 3-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
3-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 435.38 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 155490632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).