N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C16H17N5 — CID 139009856

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2ncnn2c(NCC2Cc3ccccc32)c1C
InChIInChI=1S/C16H17N5/c1-10-11(2)20-16-18-9-19-21(16)15(10)17-8-13-7-12-5-3-4-6-14(12)13/h3-6,9,13,17H,7-8H2,1-2H3
InChIKeyGRQNMKOWQSBJMI-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.49
Rot. Bonds3

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 139009856) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID139009856
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2ncnn2c(NCC2Cc3ccccc32)c1C
InChIInChI=1S/C16H17N5/c1-10-11(2)20-16-18-9-19-21(16)15(10)17-8-13-7-12-5-3-4-6-14(12)13/h3-6,9,13,17H,7-8H2,1-2H3
InChIKeyGRQNMKOWQSBJMI-UHFFFAOYSA-N
XLogP2.49
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 139009856) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1nc2ncnn2c(NCC2Cc3ccccc32)c1C.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is GRQNMKOWQSBJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c1-10-11(2)20-16-18-9-19-21(16)15(10)17-8-13-7-12-5-3-4-6-14(12)13/h3-6,9,13,17H,7-8H2,1-2H3.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 279.35 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 139009856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).