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

C19H19ClN4S — CID 23966334

IUPAC5-(2-chlorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCCC2)nc(-c2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C19H19ClN4S/c20-17-11-5-4-10-16(17)18-21-23(14-22-12-6-7-13-22)19(25)24(18)15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14H2
InChIKeyCWEOUDNURVUDHG-UHFFFAOYSA-N
MW370.91 g/mol
LogP4.78
Rot. Bonds4

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

5-(2-chlorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 23966334) has the molecular formula C19H19ClN4S and a molecular weight of 370.91 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID23966334
Molecular FormulaC19H19ClN4S
Molecular Weight370.91 g/mol
Exact Mass370.10
IUPAC Name5-(2-chlorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCCC2)nc(-c2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C19H19ClN4S/c20-17-11-5-4-10-16(17)18-21-23(14-22-12-6-7-13-22)19(25)24(18)15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14H2
InChIKeyCWEOUDNURVUDHG-UHFFFAOYSA-N
XLogP4.78
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.91
LogP ≤ 54.78
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-chlorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2-chlorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione (CID 23966334) is 5-(2-chlorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2-chlorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2-chlorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione is S=c1n(CN2CCCC2)nc(-c2ccccc2Cl)n1-c1ccccc1.
What is the InChIKey of 5-(2-chlorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is CWEOUDNURVUDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4S/c20-17-11-5-4-10-16(17)18-21-23(14-22-12-6-7-13-22)19(25)24(18)15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14H2.
What are the key properties of 5-(2-chlorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
5-(2-chlorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 370.91 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 23966334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).