3-methyl-5-(3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-4-yl)-1,2-oxazole

C13H12N4O — CID 135452018

IUPAC3-methyl-5-(3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-4-yl)-1,2-oxazole
SMILESCc1cc(-c2nc3c4c(ncc3[nH]2)CCC4)on1
InChIInChI=1S/C13H12N4O/c1-7-5-11(18-17-7)13-15-10-6-14-9-4-2-3-8(9)12(10)16-13/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyLYYNPMKDIYGBLU-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.41
Rot. Bonds1

About 3-methyl-5-(3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-4-yl)-1,2-oxazole

3-methyl-5-(3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-4-yl)-1,2-oxazole (PubChem CID 135452018) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 3-methyl-5-(3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-4-yl)-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-(3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-4-yl)-1,2-oxazole
PubChem CID135452018
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name3-methyl-5-(3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-4-yl)-1,2-oxazole
SMILESCc1cc(-c2nc3c4c(ncc3[nH]2)CCC4)on1
InChIInChI=1S/C13H12N4O/c1-7-5-11(18-17-7)13-15-10-6-14-9-4-2-3-8(9)12(10)16-13/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyLYYNPMKDIYGBLU-UHFFFAOYSA-N
XLogP2.41
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylisoxazol-5-yl)-1H-imidazo[4,5-c]quinoline
CID 135417207
3-(3H-imidazo[4,5-c]quinolin-2-yl)-5-methyl-1,2-oxazole
CID 135417206
3-(8-fluoro-3H-imidazo[4,5-c]quinolin-2-yl)-1,2-oxazole
CID 135433785
3-(3H-imidazo[4,5-c]quinolin-2-yl)-1,2-oxazole
CID 135452014
5-(8-chloro-3H-imidazo[4,5-c]quinolin-2-yl)-3-methyl-1,2-oxazole
CID 135457984
5-(3H-imidazo[4,5-c]quinolin-2-yl)-1,2-oxazole
CID 135490653
3-(7-fluoro-3H-imidazo[4,5-c]quinolin-2-yl)-1,2-oxazole
CID 135529673
4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[4-(trifluoromethyl)pyridin-2-yl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 118334980
4-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 118335018
4-(3-Methyl-1,2-oxazol-5-yl)-12-oxa-3,5,8-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene
CID 135417218
3-(6,7,8,9-tetrahydro-3H-imidazo[4,5-c]quinolin-2-yl)-1,2-oxazole
CID 135433769
3,6,7,8,9,10-Hexahydro-2-(3-isoxazolyl)cyclohept[b]imidazo[4,5-d]pyridine
CID 135439444

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-4-yl)-1,2-oxazole?
The IUPAC name of 3-methyl-5-(3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-4-yl)-1,2-oxazole (CID 135452018) is 3-methyl-5-(3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-4-yl)-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-(3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-4-yl)-1,2-oxazole?
The canonical SMILES for 3-methyl-5-(3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-4-yl)-1,2-oxazole is Cc1cc(-c2nc3c4c(ncc3[nH]2)CCC4)on1.
What is the InChIKey of 3-methyl-5-(3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-4-yl)-1,2-oxazole?
The InChIKey is LYYNPMKDIYGBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c1-7-5-11(18-17-7)13-15-10-6-14-9-4-2-3-8(9)12(10)16-13/h5-6H,2-4H2,1H3,(H,15,16).
What are the key properties of 3-methyl-5-(3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-4-yl)-1,2-oxazole?
3-methyl-5-(3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-4-yl)-1,2-oxazole has a molecular weight of 240.27 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-4-yl)-1,2-oxazole is sourced from PubChem (CID 135452018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).