3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine

C13H18N4OS — CID 39063504

IUPAC3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(OCCCSc2n[nH]c(N)n2)cc1C
InChIInChI=1S/C13H18N4OS/c1-9-4-5-11(8-10(9)2)18-6-3-7-19-13-15-12(14)16-17-13/h4-5,8H,3,6-7H2,1-2H3,(H3,14,15,16,17)
InChIKeyWQZFYFYIHUTHOL-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.56
Rot. Bonds6

About 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine

3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 39063504) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID39063504
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(OCCCSc2n[nH]c(N)n2)cc1C
InChIInChI=1S/C13H18N4OS/c1-9-4-5-11(8-10(9)2)18-6-3-7-19-13-15-12(14)16-17-13/h4-5,8H,3,6-7H2,1-2H3,(H3,14,15,16,17)
InChIKeyWQZFYFYIHUTHOL-UHFFFAOYSA-N
XLogP2.56
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 39063504) is 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine is Cc1ccc(OCCCSc2n[nH]c(N)n2)cc1C.
What is the InChIKey of 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is WQZFYFYIHUTHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-9-4-5-11(8-10(9)2)18-6-3-7-19-13-15-12(14)16-17-13/h4-5,8H,3,6-7H2,1-2H3,(H3,14,15,16,17).
What are the key properties of 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 278.38 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 39063504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).