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

C19H18Cl2N4S — CID 51032386

IUPAC5-(3-chlorophenyl)-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCCC2)nc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H18Cl2N4S/c20-15-6-8-17(9-7-15)25-18(14-4-3-5-16(21)12-14)22-24(19(25)26)13-23-10-1-2-11-23/h3-9,12H,1-2,10-11,13H2
InChIKeyYMSGAFSULONYBY-UHFFFAOYSA-N
MW405.35 g/mol
LogP5.43
Rot. Bonds4

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

5-(3-chlorophenyl)-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 51032386) has the molecular formula C19H18Cl2N4S and a molecular weight of 405.35 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(3-chlorophenyl)-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID51032386
Molecular FormulaC19H18Cl2N4S
Molecular Weight405.35 g/mol
Exact Mass404.06
IUPAC Name5-(3-chlorophenyl)-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCCC2)nc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H18Cl2N4S/c20-15-6-8-17(9-7-15)25-18(14-4-3-5-16(21)12-14)22-24(19(25)26)13-23-10-1-2-11-23/h3-9,12H,1-2,10-11,13H2
InChIKeyYMSGAFSULONYBY-UHFFFAOYSA-N
XLogP5.43
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.35
LogP ≤ 55.43
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-(3-chlorophenyl)-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 5-(3-chlorophenyl)-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione (CID 51032386) is 5-(3-chlorophenyl)-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(3-chlorophenyl)-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(3-chlorophenyl)-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione is S=c1n(CN2CCCC2)nc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(3-chlorophenyl)-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is YMSGAFSULONYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4S/c20-15-6-8-17(9-7-15)25-18(14-4-3-5-16(21)12-14)22-24(19(25)26)13-23-10-1-2-11-23/h3-9,12H,1-2,10-11,13H2.
What are the key properties of 5-(3-chlorophenyl)-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
5-(3-chlorophenyl)-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 405.35 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 51032386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).