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

C14H18N4S — CID 4992862

IUPAC4-benzyl-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CN2CCCC2)n1Cc1ccccc1
InChIInChI=1S/C14H18N4S/c19-14-16-15-13(11-17-8-4-5-9-17)18(14)10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,16,19)
InChIKeyLRTNQGMAKSZKTG-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.58
Rot. Bonds4

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

4-benzyl-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4992862) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-benzyl-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID4992862
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name4-benzyl-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CN2CCCC2)n1Cc1ccccc1
InChIInChI=1S/C14H18N4S/c19-14-16-15-13(11-17-8-4-5-9-17)18(14)10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,16,19)
InChIKeyLRTNQGMAKSZKTG-UHFFFAOYSA-N
XLogP2.58
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.58
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-benzyl-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 4992862) is 4-benzyl-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CN2CCCC2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LRTNQGMAKSZKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c19-14-16-15-13(11-17-8-4-5-9-17)18(14)10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,16,19).
What are the key properties of 4-benzyl-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 274.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4992862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).