3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-amine

C14H14BrFN6S — CID 60523289

IUPAC3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-amine
SMILESCc1cc(C)n(-c2nnc(SCc3ccc(F)c(Br)c3)n2N)n1
InChIInChI=1S/C14H14BrFN6S/c1-8-5-9(2)22(20-8)13-18-19-14(21(13)17)23-7-10-3-4-12(16)11(15)6-10/h3-6H,7,17H2,1-2H3
InChIKeyUSTQXLHFMLVIFG-UHFFFAOYSA-N
MW397.28 g/mol
LogP2.99
Rot. Bonds4

About 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-amine

3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-amine (PubChem CID 60523289) has the molecular formula C14H14BrFN6S and a molecular weight of 397.28 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-amine
PubChem CID60523289
Molecular FormulaC14H14BrFN6S
Molecular Weight397.28 g/mol
Exact Mass396.02
IUPAC Name3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-amine
SMILESCc1cc(C)n(-c2nnc(SCc3ccc(F)c(Br)c3)n2N)n1
InChIInChI=1S/C14H14BrFN6S/c1-8-5-9(2)22(20-8)13-18-19-14(21(13)17)23-7-10-3-4-12(16)11(15)6-10/h3-6H,7,17H2,1-2H3
InChIKeyUSTQXLHFMLVIFG-UHFFFAOYSA-N
XLogP2.99
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-amine (CID 60523289) is 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-amine is Cc1cc(C)n(-c2nnc(SCc3ccc(F)c(Br)c3)n2N)n1.
What is the InChIKey of 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-amine?
The InChIKey is USTQXLHFMLVIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN6S/c1-8-5-9(2)22(20-8)13-18-19-14(21(13)17)23-7-10-3-4-12(16)11(15)6-10/h3-6H,7,17H2,1-2H3.
What are the key properties of 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-amine?
3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-amine has a molecular weight of 397.28 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 60523289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).