2-butyl-8-(4-phenylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine

C21H21N5S — CID 22115397

IUPAC2-butyl-8-(4-phenylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCCCCc1nc(N)n2ncc(-c3ccc(Sc4ccccc4)cc3)c2n1
InChIInChI=1S/C21H21N5S/c1-2-3-9-19-24-20-18(14-23-26(20)21(22)25-19)15-10-12-17(13-11-15)27-16-7-5-4-6-8-16/h4-8,10-14H,2-3,9H2,1H3,(H2,22,24,25)
InChIKeyQFPXPFNPPPQQKN-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.87
Rot. Bonds6

About 2-butyl-8-(4-phenylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine

2-butyl-8-(4-phenylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 22115397) has the molecular formula C21H21N5S and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-butyl-8-(4-phenylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound Name2-butyl-8-(4-phenylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID22115397
Molecular FormulaC21H21N5S
Molecular Weight375.50 g/mol
Exact Mass375.15
IUPAC Name2-butyl-8-(4-phenylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCCCCc1nc(N)n2ncc(-c3ccc(Sc4ccccc4)cc3)c2n1
InChIInChI=1S/C21H21N5S/c1-2-3-9-19-24-20-18(14-23-26(20)21(22)25-19)15-10-12-17(13-11-15)27-16-7-5-4-6-8-16/h4-8,10-14H,2-3,9H2,1H3,(H2,22,24,25)
InChIKeyQFPXPFNPPPQQKN-UHFFFAOYSA-N
XLogP4.87
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-8-(4-phenylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of 2-butyl-8-(4-phenylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 22115397) is 2-butyl-8-(4-phenylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for 2-butyl-8-(4-phenylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for 2-butyl-8-(4-phenylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine is CCCCc1nc(N)n2ncc(-c3ccc(Sc4ccccc4)cc3)c2n1.
What is the InChIKey of 2-butyl-8-(4-phenylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is QFPXPFNPPPQQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5S/c1-2-3-9-19-24-20-18(14-23-26(20)21(22)25-19)15-10-12-17(13-11-15)27-16-7-5-4-6-8-16/h4-8,10-14H,2-3,9H2,1H3,(H2,22,24,25).
What are the key properties of 2-butyl-8-(4-phenylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine?
2-butyl-8-(4-phenylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 375.50 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-8-(4-phenylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 22115397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).