4-(5-bromo-3-methyltriazol-4-yl)-6-chloro-1H-pyrazolo[3,4-d]pyrimidine

C8H5BrClN7 — CID 106463638

IUPAC4-(5-bromo-3-methyltriazol-4-yl)-6-chloro-1H-pyrazolo[3,4-d]pyrimidine
SMILESCn1nnc(Br)c1-c1nc(Cl)nc2[nH]ncc12
InChIInChI=1S/C8H5BrClN7/c1-17-5(6(9)14-16-17)4-3-2-11-15-7(3)13-8(10)12-4/h2H,1H3,(H,11,12,13,15)
InChIKeyFYRHSQCRXJTYRJ-UHFFFAOYSA-N
MW314.53 g/mol
LogP1.56
Rot. Bonds1

About 4-(5-bromo-3-methyltriazol-4-yl)-6-chloro-1H-pyrazolo[3,4-d]pyrimidine

4-(5-bromo-3-methyltriazol-4-yl)-6-chloro-1H-pyrazolo[3,4-d]pyrimidine (PubChem CID 106463638) has the molecular formula C8H5BrClN7 and a molecular weight of 314.53 g/mol. Its IUPAC name is 4-(5-bromo-3-methyltriazol-4-yl)-6-chloro-1H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-(5-bromo-3-methyltriazol-4-yl)-6-chloro-1H-pyrazolo[3,4-d]pyrimidine
PubChem CID106463638
Molecular FormulaC8H5BrClN7
Molecular Weight314.53 g/mol
Exact Mass312.95
IUPAC Name4-(5-bromo-3-methyltriazol-4-yl)-6-chloro-1H-pyrazolo[3,4-d]pyrimidine
SMILESCn1nnc(Br)c1-c1nc(Cl)nc2[nH]ncc12
InChIInChI=1S/C8H5BrClN7/c1-17-5(6(9)14-16-17)4-3-2-11-15-7(3)13-8(10)12-4/h2H,1H3,(H,11,12,13,15)
InChIKeyFYRHSQCRXJTYRJ-UHFFFAOYSA-N
XLogP1.56
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.53
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-3-methyltriazol-4-yl)-6-chloro-1H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-(5-bromo-3-methyltriazol-4-yl)-6-chloro-1H-pyrazolo[3,4-d]pyrimidine (CID 106463638) is 4-(5-bromo-3-methyltriazol-4-yl)-6-chloro-1H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-(5-bromo-3-methyltriazol-4-yl)-6-chloro-1H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-(5-bromo-3-methyltriazol-4-yl)-6-chloro-1H-pyrazolo[3,4-d]pyrimidine is Cn1nnc(Br)c1-c1nc(Cl)nc2[nH]ncc12.
What is the InChIKey of 4-(5-bromo-3-methyltriazol-4-yl)-6-chloro-1H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is FYRHSQCRXJTYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClN7/c1-17-5(6(9)14-16-17)4-3-2-11-15-7(3)13-8(10)12-4/h2H,1H3,(H,11,12,13,15).
What are the key properties of 4-(5-bromo-3-methyltriazol-4-yl)-6-chloro-1H-pyrazolo[3,4-d]pyrimidine?
4-(5-bromo-3-methyltriazol-4-yl)-6-chloro-1H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 314.53 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-methyltriazol-4-yl)-6-chloro-1H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 106463638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).