2-imidazol-1-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

C19H17N5 — CID 666608

IUPAC2-imidazol-1-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCc1nn2c(-n3ccnc3)c3c(nc2c1-c1ccccc1)CCC3
InChIInChI=1S/C19H17N5/c1-13-17(14-6-3-2-4-7-14)18-21-16-9-5-8-15(16)19(24(18)22-13)23-11-10-20-12-23/h2-4,6-7,10-12H,5,8-9H2,1H3
InChIKeyAWLPLKJOTUIFBB-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.38
Rot. Bonds2

About 2-imidazol-1-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

2-imidazol-1-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (PubChem CID 666608) has the molecular formula C19H17N5 and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-imidazol-1-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.

Molecular Properties

Compound Name2-imidazol-1-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
PubChem CID666608
Molecular FormulaC19H17N5
Molecular Weight315.38 g/mol
Exact Mass315.15
IUPAC Name2-imidazol-1-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCc1nn2c(-n3ccnc3)c3c(nc2c1-c1ccccc1)CCC3
InChIInChI=1S/C19H17N5/c1-13-17(14-6-3-2-4-7-14)18-21-16-9-5-8-15(16)19(24(18)22-13)23-11-10-20-12-23/h2-4,6-7,10-12H,5,8-9H2,1H3
InChIKeyAWLPLKJOTUIFBB-UHFFFAOYSA-N
XLogP3.38
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The IUPAC name of 2-imidazol-1-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (CID 666608) is 2-imidazol-1-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.
What is the SMILES notation for 2-imidazol-1-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The canonical SMILES for 2-imidazol-1-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is Cc1nn2c(-n3ccnc3)c3c(nc2c1-c1ccccc1)CCC3.
What is the InChIKey of 2-imidazol-1-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The InChIKey is AWLPLKJOTUIFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5/c1-13-17(14-6-3-2-4-7-14)18-21-16-9-5-8-15(16)19(24(18)22-13)23-11-10-20-12-23/h2-4,6-7,10-12H,5,8-9H2,1H3.
What are the key properties of 2-imidazol-1-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
2-imidazol-1-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene has a molecular weight of 315.38 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is sourced from PubChem (CID 666608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).