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

C13H15ClN4S — CID 2513432

IUPAC4-(4-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CN2CCCC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN4S/c14-10-3-5-11(6-4-10)18-12(15-16-13(18)19)9-17-7-1-2-8-17/h3-6H,1-2,7-9H2,(H,16,19)
InChIKeyRWVSKUVJLSUWMH-UHFFFAOYSA-N
MW294.81 g/mol
LogP3.18
Rot. Bonds3

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

4-(4-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2513432) has the molecular formula C13H15ClN4S and a molecular weight of 294.81 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID2513432
Molecular FormulaC13H15ClN4S
Molecular Weight294.81 g/mol
Exact Mass294.07
IUPAC Name4-(4-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CN2CCCC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN4S/c14-10-3-5-11(6-4-10)18-12(15-16-13(18)19)9-17-7-1-2-8-17/h3-6H,1-2,7-9H2,(H,16,19)
InChIKeyRWVSKUVJLSUWMH-UHFFFAOYSA-N
XLogP3.18
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(4-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 2513432) is 4-(4-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CN2CCCC2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RWVSKUVJLSUWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S/c14-10-3-5-11(6-4-10)18-12(15-16-13(18)19)9-17-7-1-2-8-17/h3-6H,1-2,7-9H2,(H,16,19).
What are the key properties of 4-(4-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 294.81 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2513432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).