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

C10H12N4OS — CID 3087631

IUPAC4-amino-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(Oc1ccccc1)c1n[nH]c(=S)n1N
InChIInChI=1S/C10H12N4OS/c1-7(9-12-13-10(16)14(9)11)15-8-5-3-2-4-6-8/h2-7H,11H2,1H3,(H,13,16)
InChIKeyACNBOAQRPFNDAP-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.79
Rot. Bonds3

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

4-amino-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3087631) has the molecular formula C10H12N4OS and a molecular weight of 236.30 g/mol. Its IUPAC name is 4-amino-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID3087631
Molecular FormulaC10H12N4OS
Molecular Weight236.30 g/mol
Exact Mass236.07
IUPAC Name4-amino-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(Oc1ccccc1)c1n[nH]c(=S)n1N
InChIInChI=1S/C10H12N4OS/c1-7(9-12-13-10(16)14(9)11)15-8-5-3-2-4-6-8/h2-7H,11H2,1H3,(H,13,16)
InChIKeyACNBOAQRPFNDAP-UHFFFAOYSA-N
XLogP1.79
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione (CID 3087631) is 4-amino-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione is CC(Oc1ccccc1)c1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ACNBOAQRPFNDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS/c1-7(9-12-13-10(16)14(9)11)15-8-5-3-2-4-6-8/h2-7H,11H2,1H3,(H,13,16).
What are the key properties of 4-amino-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 236.30 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3087631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).