4-ethyl-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione

C13H15N3S — CID 17022621

IUPAC4-ethyl-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C2CC2c2ccccc2)n[nH]c1=S
InChIInChI=1S/C13H15N3S/c1-2-16-12(14-15-13(16)17)11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,15,17)
InChIKeyWZVZZHCETNJYMA-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.23
Rot. Bonds3

About 4-ethyl-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione

4-ethyl-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 17022621) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 4-ethyl-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione
PubChem CID17022621
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name4-ethyl-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C2CC2c2ccccc2)n[nH]c1=S
InChIInChI=1S/C13H15N3S/c1-2-16-12(14-15-13(16)17)11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,15,17)
InChIKeyWZVZZHCETNJYMA-UHFFFAOYSA-N
XLogP3.23
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-5-methyl-4H-1,2,4-triazole-3-thiol
CID 723293
4,5-Dibenzyl-4H-1,2,4-triazole-3-thiol
CID 736570
4-Ethyl-5-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 675062
4-benzyl-3-heptyl-1H-1,2,4-triazole-5-thione
CID 1639550
2,4-Dihydro-5-phenyl-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 658860
4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 720822
5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 726838
4-allyl-5-benzyl-4H-1,2,4-triazole-3-thiol
CID 889578
4-benzyl-5-cyclopropyl-4H-1,2,4-triazole-3-thiol
CID 2478591
4-Ethyl-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 686168
5-(2-phenylethyl)-4-propyl-4H-1,2,4-triazole-3-thiol
CID 951884
4-amino-5-(2-phenylpropyl)-4H-1,2,4-triazole-3-thiol
CID 3772598

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione (CID 17022621) is 4-ethyl-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione is CCn1c(C2CC2c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WZVZZHCETNJYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-2-16-12(14-15-13(16)17)11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,15,17).
What are the key properties of 4-ethyl-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 245.35 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17022621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).