4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-6-one

C18H16N8O — CID 138857396

IUPAC4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-6-one
SMILESCc1cc(C)n2nc(CCc3cc(=O)n4[nH]c5ncccc5c4n3)nc2n1
InChIInChI=1S/C18H16N8O/c1-10-8-11(2)25-18(20-10)22-14(23-25)6-5-12-9-15(27)26-17(21-12)13-4-3-7-19-16(13)24-26/h3-4,7-9H,5-6H2,1-2H3,(H,19,24)
InChIKeyVBUNWHQVTHEZCD-UHFFFAOYSA-N
MW360.38 g/mol
LogP1.41
Rot. Bonds3

About 4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-6-one

4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-6-one (PubChem CID 138857396) has the molecular formula C18H16N8O and a molecular weight of 360.38 g/mol. Its IUPAC name is 4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-6-one.

Molecular Properties

Compound Name4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-6-one
PubChem CID138857396
Molecular FormulaC18H16N8O
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-6-one
SMILESCc1cc(C)n2nc(CCc3cc(=O)n4[nH]c5ncccc5c4n3)nc2n1
InChIInChI=1S/C18H16N8O/c1-10-8-11(2)25-18(20-10)22-14(23-25)6-5-12-9-15(27)26-17(21-12)13-4-3-7-19-16(13)24-26/h3-4,7-9H,5-6H2,1-2H3,(H,19,24)
InChIKeyVBUNWHQVTHEZCD-UHFFFAOYSA-N
XLogP1.41
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-6-one 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 4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-6-one?
The IUPAC name of 4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-6-one (CID 138857396) is 4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-6-one.
What is the SMILES notation for 4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-6-one?
The canonical SMILES for 4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-6-one is Cc1cc(C)n2nc(CCc3cc(=O)n4[nH]c5ncccc5c4n3)nc2n1.
What is the InChIKey of 4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-6-one?
The InChIKey is VBUNWHQVTHEZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8O/c1-10-8-11(2)25-18(20-10)22-14(23-25)6-5-12-9-15(27)26-17(21-12)13-4-3-7-19-16(13)24-26/h3-4,7-9H,5-6H2,1-2H3,(H,19,24).
What are the key properties of 4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-6-one?
4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-6-one has a molecular weight of 360.38 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-6-one is sourced from PubChem (CID 138857396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).