4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

C10H11N3S — CID 17370952

IUPAC4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1CCc1ccccc1
InChIInChI=1S/C10H11N3S/c14-10-12-11-8-13(10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,12,14)
InChIKeyAPTHLTYPJMPFQM-UHFFFAOYSA-N
MW205.29 g/mol
LogP2.18
Rot. Bonds3

About 4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 17370952) has the molecular formula C10H11N3S and a molecular weight of 205.29 g/mol. Its IUPAC name is 4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID17370952
Molecular FormulaC10H11N3S
Molecular Weight205.29 g/mol
Exact Mass205.07
IUPAC Name4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1CCc1ccccc1
InChIInChI=1S/C10H11N3S/c14-10-12-11-8-13(10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,12,14)
InChIKeyAPTHLTYPJMPFQM-UHFFFAOYSA-N
XLogP2.18
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 17370952) is 4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1CCc1ccccc1.
What is the InChIKey of 4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is APTHLTYPJMPFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S/c14-10-12-11-8-13(10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,12,14).
What are the key properties of 4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 205.29 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17370952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).