4,5-dimethyl-2-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol

C15H15N3O — CID 59098343

IUPAC4,5-dimethyl-2-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol
SMILESCc1ccc2c(c1)n1n(-c3cc(C)c(C)cc3O)n21
InChIInChI=1S/C15H15N3O/c1-9-4-5-12-13(6-9)17-16(12)18(17)14-7-10(2)11(3)8-15(14)19/h4-8,19H,1-3H3
InChIKeyNWRFFSQUHJOANC-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.05
Rot. Bonds1

About 4,5-dimethyl-2-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol

4,5-dimethyl-2-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol (PubChem CID 59098343) has the molecular formula C15H15N3O and a molecular weight of 253.30 g/mol. Its IUPAC name is 4,5-dimethyl-2-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol.

Molecular Properties

Compound Name4,5-dimethyl-2-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol
PubChem CID59098343
Molecular FormulaC15H15N3O
Molecular Weight253.30 g/mol
Exact Mass253.12
IUPAC Name4,5-dimethyl-2-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol
SMILESCc1ccc2c(c1)n1n(-c3cc(C)c(C)cc3O)n21
InChIInChI=1S/C15H15N3O/c1-9-4-5-12-13(6-9)17-16(12)18(17)14-7-10(2)11(3)8-15(14)19/h4-8,19H,1-3H3
InChIKeyNWRFFSQUHJOANC-UHFFFAOYSA-N
XLogP3.05
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol?
The IUPAC name of 4,5-dimethyl-2-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol (CID 59098343) is 4,5-dimethyl-2-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol.
What is the SMILES notation for 4,5-dimethyl-2-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol?
The canonical SMILES for 4,5-dimethyl-2-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol is Cc1ccc2c(c1)n1n(-c3cc(C)c(C)cc3O)n21.
What is the InChIKey of 4,5-dimethyl-2-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol?
The InChIKey is NWRFFSQUHJOANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-9-4-5-12-13(6-9)17-16(12)18(17)14-7-10(2)11(3)8-15(14)19/h4-8,19H,1-3H3.
What are the key properties of 4,5-dimethyl-2-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol?
4,5-dimethyl-2-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol has a molecular weight of 253.30 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol is sourced from PubChem (CID 59098343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).