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

C15H17FN6S — CID 56824330

IUPAC5-[[1-(3-fluorophenyl)pyrazol-3-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCc1ccn(-c2cccc(F)c2)n1
InChIInChI=1S/C15H17FN6S/c1-10(2)22-14(17)18-19-15(22)23-9-12-6-7-21(20-12)13-5-3-4-11(16)8-13/h3-8,10H,9H2,1-2H3,(H2,17,18)
InChIKeyXQIALLUZVUXEDG-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.06
Rot. Bonds5

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

5-[[1-(3-fluorophenyl)pyrazol-3-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine (PubChem CID 56824330) has the molecular formula C15H17FN6S and a molecular weight of 332.41 g/mol. Its IUPAC name is 5-[[1-(3-fluorophenyl)pyrazol-3-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[[1-(3-fluorophenyl)pyrazol-3-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
PubChem CID56824330
Molecular FormulaC15H17FN6S
Molecular Weight332.41 g/mol
Exact Mass332.12
IUPAC Name5-[[1-(3-fluorophenyl)pyrazol-3-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCc1ccn(-c2cccc(F)c2)n1
InChIInChI=1S/C15H17FN6S/c1-10(2)22-14(17)18-19-15(22)23-9-12-6-7-21(20-12)13-5-3-4-11(16)8-13/h3-8,10H,9H2,1-2H3,(H2,17,18)
InChIKeyXQIALLUZVUXEDG-UHFFFAOYSA-N
XLogP3.06
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-fluorophenyl)pyrazol-3-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[[1-(3-fluorophenyl)pyrazol-3-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine (CID 56824330) is 5-[[1-(3-fluorophenyl)pyrazol-3-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[[1-(3-fluorophenyl)pyrazol-3-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[[1-(3-fluorophenyl)pyrazol-3-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine is CC(C)n1c(N)nnc1SCc1ccn(-c2cccc(F)c2)n1.
What is the InChIKey of 5-[[1-(3-fluorophenyl)pyrazol-3-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The InChIKey is XQIALLUZVUXEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN6S/c1-10(2)22-14(17)18-19-15(22)23-9-12-6-7-21(20-12)13-5-3-4-11(16)8-13/h3-8,10H,9H2,1-2H3,(H2,17,18).
What are the key properties of 5-[[1-(3-fluorophenyl)pyrazol-3-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
5-[[1-(3-fluorophenyl)pyrazol-3-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine has a molecular weight of 332.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-fluorophenyl)pyrazol-3-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 56824330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).