5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile

C12H8N6 — CID 142426975

IUPAC5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(N)n2cnnc12
InChIInChI=1S/C12H8N6/c13-6-9-10(8-4-2-1-3-5-8)16-12(14)18-7-15-17-11(9)18/h1-5,7H,(H2,14,16)
InChIKeyIMFWDEILLRVLEB-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.25
Rot. Bonds1

About 5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile

5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile (PubChem CID 142426975) has the molecular formula C12H8N6 and a molecular weight of 236.24 g/mol. Its IUPAC name is 5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile.

Molecular Properties

Compound Name5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile
PubChem CID142426975
Molecular FormulaC12H8N6
Molecular Weight236.24 g/mol
Exact Mass236.08
IUPAC Name5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(N)n2cnnc12
InChIInChI=1S/C12H8N6/c13-6-9-10(8-4-2-1-3-5-8)16-12(14)18-7-15-17-11(9)18/h1-5,7H,(H2,14,16)
InChIKeyIMFWDEILLRVLEB-UHFFFAOYSA-N
XLogP1.25
TPSA92.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile?
The IUPAC name of 5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile (CID 142426975) is 5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile.
What is the SMILES notation for 5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile?
The canonical SMILES for 5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile is N#Cc1c(-c2ccccc2)nc(N)n2cnnc12.
What is the InChIKey of 5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile?
The InChIKey is IMFWDEILLRVLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6/c13-6-9-10(8-4-2-1-3-5-8)16-12(14)18-7-15-17-11(9)18/h1-5,7H,(H2,14,16).
What are the key properties of 5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile?
5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile has a molecular weight of 236.24 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile is sourced from PubChem (CID 142426975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).