4-methyl-6-phenyl-2,5,6-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-8-amine

C16H16N4 — CID 11139995

IUPAC4-methyl-6-phenyl-2,5,6-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-8-amine
SMILESCc1nn(-c2ccccc2)c2c(N)c3c(nc12)CCC3
InChIInChI=1S/C16H16N4/c1-10-15-16(14(17)12-8-5-9-13(12)18-15)20(19-10)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H2,17,18)
InChIKeyWWBPCPFCRPQVPL-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.80
Rot. Bonds1

About 4-methyl-6-phenyl-2,5,6-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-8-amine

4-methyl-6-phenyl-2,5,6-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-8-amine (PubChem CID 11139995) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-methyl-6-phenyl-2,5,6-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-8-amine.

Molecular Properties

Compound Name4-methyl-6-phenyl-2,5,6-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-8-amine
PubChem CID11139995
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name4-methyl-6-phenyl-2,5,6-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-8-amine
SMILESCc1nn(-c2ccccc2)c2c(N)c3c(nc12)CCC3
InChIInChI=1S/C16H16N4/c1-10-15-16(14(17)12-8-5-9-13(12)18-15)20(19-10)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H2,17,18)
InChIKeyWWBPCPFCRPQVPL-UHFFFAOYSA-N
XLogP2.80
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-phenyl-2,5,6-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-8-amine?
The IUPAC name of 4-methyl-6-phenyl-2,5,6-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-8-amine (CID 11139995) is 4-methyl-6-phenyl-2,5,6-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-8-amine.
What is the SMILES notation for 4-methyl-6-phenyl-2,5,6-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-8-amine?
The canonical SMILES for 4-methyl-6-phenyl-2,5,6-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-8-amine is Cc1nn(-c2ccccc2)c2c(N)c3c(nc12)CCC3.
What is the InChIKey of 4-methyl-6-phenyl-2,5,6-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-8-amine?
The InChIKey is WWBPCPFCRPQVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c1-10-15-16(14(17)12-8-5-9-13(12)18-15)20(19-10)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H2,17,18).
What are the key properties of 4-methyl-6-phenyl-2,5,6-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-8-amine?
4-methyl-6-phenyl-2,5,6-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-8-amine has a molecular weight of 264.33 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-phenyl-2,5,6-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-8-amine is sourced from PubChem (CID 11139995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).