5-bromo-6-pyrazol-1-yl-2-(1,2,4-triazol-1-yl)pyrimidin-4-amine

C9H7BrN8 — CID 77107702

IUPAC5-bromo-6-pyrazol-1-yl-2-(1,2,4-triazol-1-yl)pyrimidin-4-amine
SMILESNc1nc(-n2cncn2)nc(-n2cccn2)c1Br
InChIInChI=1S/C9H7BrN8/c10-6-7(11)15-9(18-5-12-4-14-18)16-8(6)17-3-1-2-13-17/h1-5H,(H2,11,15,16)
InChIKeyKBSWVSAKXKGNRS-UHFFFAOYSA-N
MW307.12 g/mol
LogP0.59
Rot. Bonds2

About 5-bromo-6-pyrazol-1-yl-2-(1,2,4-triazol-1-yl)pyrimidin-4-amine

5-bromo-6-pyrazol-1-yl-2-(1,2,4-triazol-1-yl)pyrimidin-4-amine (PubChem CID 77107702) has the molecular formula C9H7BrN8 and a molecular weight of 307.12 g/mol. Its IUPAC name is 5-bromo-6-pyrazol-1-yl-2-(1,2,4-triazol-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-pyrazol-1-yl-2-(1,2,4-triazol-1-yl)pyrimidin-4-amine
PubChem CID77107702
Molecular FormulaC9H7BrN8
Molecular Weight307.12 g/mol
Exact Mass306.00
IUPAC Name5-bromo-6-pyrazol-1-yl-2-(1,2,4-triazol-1-yl)pyrimidin-4-amine
SMILESNc1nc(-n2cncn2)nc(-n2cccn2)c1Br
InChIInChI=1S/C9H7BrN8/c10-6-7(11)15-9(18-5-12-4-14-18)16-8(6)17-3-1-2-13-17/h1-5H,(H2,11,15,16)
InChIKeyKBSWVSAKXKGNRS-UHFFFAOYSA-N
XLogP0.59
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.12
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-pyrazol-1-yl-2-(1,2,4-triazol-1-yl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-pyrazol-1-yl-2-(1,2,4-triazol-1-yl)pyrimidin-4-amine (CID 77107702) is 5-bromo-6-pyrazol-1-yl-2-(1,2,4-triazol-1-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-pyrazol-1-yl-2-(1,2,4-triazol-1-yl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-pyrazol-1-yl-2-(1,2,4-triazol-1-yl)pyrimidin-4-amine is Nc1nc(-n2cncn2)nc(-n2cccn2)c1Br.
What is the InChIKey of 5-bromo-6-pyrazol-1-yl-2-(1,2,4-triazol-1-yl)pyrimidin-4-amine?
The InChIKey is KBSWVSAKXKGNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN8/c10-6-7(11)15-9(18-5-12-4-14-18)16-8(6)17-3-1-2-13-17/h1-5H,(H2,11,15,16).
What are the key properties of 5-bromo-6-pyrazol-1-yl-2-(1,2,4-triazol-1-yl)pyrimidin-4-amine?
5-bromo-6-pyrazol-1-yl-2-(1,2,4-triazol-1-yl)pyrimidin-4-amine has a molecular weight of 307.12 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-pyrazol-1-yl-2-(1,2,4-triazol-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 77107702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).