4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione

C13H17N3OS — CID 55017666

IUPAC4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1CCOc1ccccc1
InChIInChI=1S/C13H17N3OS/c1-2-6-12-14-15-13(18)16(12)9-10-17-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,15,18)
InChIKeyFICPTBSAZHRTLT-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.97
Rot. Bonds6

About 4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione

4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 55017666) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID55017666
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1CCOc1ccccc1
InChIInChI=1S/C13H17N3OS/c1-2-6-12-14-15-13(18)16(12)9-10-17-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,15,18)
InChIKeyFICPTBSAZHRTLT-UHFFFAOYSA-N
XLogP2.97
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyethyl)-3-(2-phenoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391229
4-(2-phenoxyethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 55017667
4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 789079
3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300020
4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 3298745
4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 113481154
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 56578100
N-(4-phenoxyphenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 33238549
3-[3-(4-chlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 53263340
4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519743
4-(2-methylsulfonylethyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 60918125
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid
CID 4962445

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione (CID 55017666) is 4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1CCOc1ccccc1.
What is the InChIKey of 4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FICPTBSAZHRTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-2-6-12-14-15-13(18)16(12)9-10-17-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,15,18).
What are the key properties of 4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione?
4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 263.37 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 55017666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).