11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-5-carbonitrile

C14H16N4 — CID 167173152

IUPAC11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-5-carbonitrile
SMILESCC(C)N1CCn2c(cc3cc(C#N)cnc32)C1
InChIInChI=1S/C14H16N4/c1-10(2)17-3-4-18-13(9-17)6-12-5-11(7-15)8-16-14(12)18/h5-6,8,10H,3-4,9H2,1-2H3
InChIKeyYWZCDIJMAUMPGN-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.13
Rot. Bonds1

About 11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-5-carbonitrile

11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-5-carbonitrile (PubChem CID 167173152) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-5-carbonitrile.

Molecular Properties

Compound Name11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-5-carbonitrile
PubChem CID167173152
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-5-carbonitrile
SMILESCC(C)N1CCn2c(cc3cc(C#N)cnc32)C1
InChIInChI=1S/C14H16N4/c1-10(2)17-3-4-18-13(9-17)6-12-5-11(7-15)8-16-14(12)18/h5-6,8,10H,3-4,9H2,1-2H3
InChIKeyYWZCDIJMAUMPGN-UHFFFAOYSA-N
XLogP2.13
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-5-carbonitrile?
The IUPAC name of 11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-5-carbonitrile (CID 167173152) is 11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-5-carbonitrile.
What is the SMILES notation for 11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-5-carbonitrile?
The canonical SMILES for 11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-5-carbonitrile is CC(C)N1CCn2c(cc3cc(C#N)cnc32)C1.
What is the InChIKey of 11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-5-carbonitrile?
The InChIKey is YWZCDIJMAUMPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-10(2)17-3-4-18-13(9-17)6-12-5-11(7-15)8-16-14(12)18/h5-6,8,10H,3-4,9H2,1-2H3.
What are the key properties of 11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-5-carbonitrile?
11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-5-carbonitrile has a molecular weight of 240.31 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-5-carbonitrile is sourced from PubChem (CID 167173152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).