N-[(4-bromophenyl)methyl]-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

C16H18BrN5S — CID 67968397

IUPACN-[(4-bromophenyl)methyl]-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCSc1nc(NCc2ccc(Br)cc2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C16H18BrN5S/c1-10(2)13-9-19-22-14(13)20-16(23-3)21-15(22)18-8-11-4-6-12(17)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,18,20,21)
InChIKeyOPQTVKRHOSOSPX-UHFFFAOYSA-N
MW392.33 g/mol
LogP4.34
Rot. Bonds5

About N-[(4-bromophenyl)methyl]-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

N-[(4-bromophenyl)methyl]-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 67968397) has the molecular formula C16H18BrN5S and a molecular weight of 392.33 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID67968397
Molecular FormulaC16H18BrN5S
Molecular Weight392.33 g/mol
Exact Mass391.05
IUPAC NameN-[(4-bromophenyl)methyl]-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCSc1nc(NCc2ccc(Br)cc2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C16H18BrN5S/c1-10(2)13-9-19-22-14(13)20-16(23-3)21-15(22)18-8-11-4-6-12(17)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,18,20,21)
InChIKeyOPQTVKRHOSOSPX-UHFFFAOYSA-N
XLogP4.34
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 67968397) is N-[(4-bromophenyl)methyl]-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is CSc1nc(NCc2ccc(Br)cc2)n2ncc(C(C)C)c2n1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is OPQTVKRHOSOSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5S/c1-10(2)13-9-19-22-14(13)20-16(23-3)21-15(22)18-8-11-4-6-12(17)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,18,20,21).
What are the key properties of N-[(4-bromophenyl)methyl]-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
N-[(4-bromophenyl)methyl]-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 392.33 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 67968397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).