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

C15H15N5OS — CID 2076592

IUPAC3-(2-phenoxyethylsulfanyl)-5-pyridin-3-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCCOc2ccccc2)nnc1-c1cccnc1
InChIInChI=1S/C15H15N5OS/c16-20-14(12-5-4-8-17-11-12)18-19-15(20)22-10-9-21-13-6-2-1-3-7-13/h1-8,11H,9-10,16H2
InChIKeyRCUPUSZNZFBXMF-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.22
Rot. Bonds6

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

3-(2-phenoxyethylsulfanyl)-5-pyridin-3-yl-1,2,4-triazol-4-amine (PubChem CID 2076592) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is 3-(2-phenoxyethylsulfanyl)-5-pyridin-3-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-phenoxyethylsulfanyl)-5-pyridin-3-yl-1,2,4-triazol-4-amine
PubChem CID2076592
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC Name3-(2-phenoxyethylsulfanyl)-5-pyridin-3-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCCOc2ccccc2)nnc1-c1cccnc1
InChIInChI=1S/C15H15N5OS/c16-20-14(12-5-4-8-17-11-12)18-19-15(20)22-10-9-21-13-6-2-1-3-7-13/h1-8,11H,9-10,16H2
InChIKeyRCUPUSZNZFBXMF-UHFFFAOYSA-N
XLogP2.22
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-(2-phenoxyethylsulfanyl)-5-pyridin-3-yl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2-phenoxyethylsulfanyl)-5-pyridin-3-yl-1,2,4-triazol-4-amine (CID 2076592) is 3-(2-phenoxyethylsulfanyl)-5-pyridin-3-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-phenoxyethylsulfanyl)-5-pyridin-3-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-phenoxyethylsulfanyl)-5-pyridin-3-yl-1,2,4-triazol-4-amine is Nn1c(SCCOc2ccccc2)nnc1-c1cccnc1.
What is the InChIKey of 3-(2-phenoxyethylsulfanyl)-5-pyridin-3-yl-1,2,4-triazol-4-amine?
The InChIKey is RCUPUSZNZFBXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS/c16-20-14(12-5-4-8-17-11-12)18-19-15(20)22-10-9-21-13-6-2-1-3-7-13/h1-8,11H,9-10,16H2.
What are the key properties of 3-(2-phenoxyethylsulfanyl)-5-pyridin-3-yl-1,2,4-triazol-4-amine?
3-(2-phenoxyethylsulfanyl)-5-pyridin-3-yl-1,2,4-triazol-4-amine has a molecular weight of 313.39 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenoxyethylsulfanyl)-5-pyridin-3-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 2076592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).