4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine

C11H14N4OS — CID 60733066

IUPAC4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCCOc1ccccc1
InChIInChI=1S/C11H14N4OS/c1-15-10(12)13-14-11(15)17-8-7-16-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,12,13)
InChIKeyLPAGQRAOKQAVJN-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.57
Rot. Bonds5

About 4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine

4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine (PubChem CID 60733066) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine
PubChem CID60733066
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCCOc1ccccc1
InChIInChI=1S/C11H14N4OS/c1-15-10(12)13-14-11(15)17-8-7-16-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,12,13)
InChIKeyLPAGQRAOKQAVJN-UHFFFAOYSA-N
XLogP1.57
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine?
The IUPAC name of 4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine (CID 60733066) is 4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine is Cn1c(N)nnc1SCCOc1ccccc1.
What is the InChIKey of 4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine?
The InChIKey is LPAGQRAOKQAVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-15-10(12)13-14-11(15)17-8-7-16-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,12,13).
What are the key properties of 4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine?
4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine has a molecular weight of 250.33 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 60733066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).