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

C19H15N3O — CID 59642292

IUPAC4-methyl-2-(3-phenyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol
SMILESCc1ccc(O)c(-n2n3c4ccc(-c5ccccc5)cc4n23)c1
InChIInChI=1S/C19H15N3O/c1-13-7-10-19(23)18(11-13)22-20-16-9-8-15(12-17(16)21(20)22)14-5-3-2-4-6-14/h2-12,23H,1H3
InChIKeyPMKMBFRPASESTO-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.10
Rot. Bonds2

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

4-methyl-2-(3-phenyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol (PubChem CID 59642292) has the molecular formula C19H15N3O and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-methyl-2-(3-phenyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol.

Molecular Properties

Compound Name4-methyl-2-(3-phenyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol
PubChem CID59642292
Molecular FormulaC19H15N3O
Molecular Weight301.35 g/mol
Exact Mass301.12
IUPAC Name4-methyl-2-(3-phenyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol
SMILESCc1ccc(O)c(-n2n3c4ccc(-c5ccccc5)cc4n23)c1
InChIInChI=1S/C19H15N3O/c1-13-7-10-19(23)18(11-13)22-20-16-9-8-15(12-17(16)21(20)22)14-5-3-2-4-6-14/h2-12,23H,1H3
InChIKeyPMKMBFRPASESTO-UHFFFAOYSA-N
XLogP4.10
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-phenyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol?
The IUPAC name of 4-methyl-2-(3-phenyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol (CID 59642292) is 4-methyl-2-(3-phenyl-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-methyl-2-(3-phenyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol?
The canonical SMILES for 4-methyl-2-(3-phenyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol is Cc1ccc(O)c(-n2n3c4ccc(-c5ccccc5)cc4n23)c1.
What is the InChIKey of 4-methyl-2-(3-phenyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol?
The InChIKey is PMKMBFRPASESTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O/c1-13-7-10-19(23)18(11-13)22-20-16-9-8-15(12-17(16)21(20)22)14-5-3-2-4-6-14/h2-12,23H,1H3.
What are the key properties of 4-methyl-2-(3-phenyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol?
4-methyl-2-(3-phenyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol has a molecular weight of 301.35 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-phenyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol is sourced from PubChem (CID 59642292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).