5-(2,4-dichlorophenyl)-4-(2-methylphenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione

C21H22Cl2N4S — CID 2360844

IUPAC5-(2,4-dichlorophenyl)-4-(2-methylphenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESCc1ccccc1-n1c(-c2ccc(Cl)cc2Cl)nn(CN2CCCCC2)c1=S
InChIInChI=1S/C21H22Cl2N4S/c1-15-7-3-4-8-19(15)27-20(17-10-9-16(22)13-18(17)23)24-26(21(27)28)14-25-11-5-2-6-12-25/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3
InChIKeyHSQXFPZTTYDVCE-UHFFFAOYSA-N
MW433.41 g/mol
LogP6.13
Rot. Bonds4

About 5-(2,4-dichlorophenyl)-4-(2-methylphenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione

5-(2,4-dichlorophenyl)-4-(2-methylphenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 2360844) has the molecular formula C21H22Cl2N4S and a molecular weight of 433.41 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-4-(2-methylphenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-4-(2-methylphenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID2360844
Molecular FormulaC21H22Cl2N4S
Molecular Weight433.41 g/mol
Exact Mass432.09
IUPAC Name5-(2,4-dichlorophenyl)-4-(2-methylphenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESCc1ccccc1-n1c(-c2ccc(Cl)cc2Cl)nn(CN2CCCCC2)c1=S
InChIInChI=1S/C21H22Cl2N4S/c1-15-7-3-4-8-19(15)27-20(17-10-9-16(22)13-18(17)23)24-26(21(27)28)14-25-11-5-2-6-12-25/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3
InChIKeyHSQXFPZTTYDVCE-UHFFFAOYSA-N
XLogP6.13
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.41
LogP ≤ 56.13
H-Bond Donors ≤ 50
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 5-(2,4-dichlorophenyl)-4-(2-methylphenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2,4-dichlorophenyl)-4-(2-methylphenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione (CID 2360844) is 5-(2,4-dichlorophenyl)-4-(2-methylphenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-4-(2-methylphenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2,4-dichlorophenyl)-4-(2-methylphenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione is Cc1ccccc1-n1c(-c2ccc(Cl)cc2Cl)nn(CN2CCCCC2)c1=S.
What is the InChIKey of 5-(2,4-dichlorophenyl)-4-(2-methylphenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is HSQXFPZTTYDVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4S/c1-15-7-3-4-8-19(15)27-20(17-10-9-16(22)13-18(17)23)24-26(21(27)28)14-25-11-5-2-6-12-25/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3.
What are the key properties of 5-(2,4-dichlorophenyl)-4-(2-methylphenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione?
5-(2,4-dichlorophenyl)-4-(2-methylphenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 433.41 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-4-(2-methylphenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 2360844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).