4-(4-chlorophenyl)-6-oxo-1,7,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,8-triene-3,5-dicarbonitrile

C19H14ClN5O — CID 2379347

IUPAC4-(4-chlorophenyl)-6-oxo-1,7,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,8-triene-3,5-dicarbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)c(C#N)c2n3c(nn2c1=O)CCCCC3
InChIInChI=1S/C19H14ClN5O/c20-13-7-5-12(6-8-13)17-14(10-21)18-24-9-3-1-2-4-16(24)23-25(18)19(26)15(17)11-22/h5-8H,1-4,9H2
InChIKeyVEAJYPLNLZVURA-UHFFFAOYSA-N
MW363.81 g/mol
LogP3.29
Rot. Bonds1

About 4-(4-chlorophenyl)-6-oxo-1,7,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,8-triene-3,5-dicarbonitrile

4-(4-chlorophenyl)-6-oxo-1,7,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,8-triene-3,5-dicarbonitrile (PubChem CID 2379347) has the molecular formula C19H14ClN5O and a molecular weight of 363.81 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-oxo-1,7,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,8-triene-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-oxo-1,7,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,8-triene-3,5-dicarbonitrile
PubChem CID2379347
Molecular FormulaC19H14ClN5O
Molecular Weight363.81 g/mol
Exact Mass363.09
IUPAC Name4-(4-chlorophenyl)-6-oxo-1,7,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,8-triene-3,5-dicarbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)c(C#N)c2n3c(nn2c1=O)CCCCC3
InChIInChI=1S/C19H14ClN5O/c20-13-7-5-12(6-8-13)17-14(10-21)18-24-9-3-1-2-4-16(24)23-25(18)19(26)15(17)11-22/h5-8H,1-4,9H2
InChIKeyVEAJYPLNLZVURA-UHFFFAOYSA-N
XLogP3.29
TPSA86.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-6-oxo-1,7,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,8-triene-3,5-dicarbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-6-oxo-1,7,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,8-triene-3,5-dicarbonitrile (CID 2379347) is 4-(4-chlorophenyl)-6-oxo-1,7,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,8-triene-3,5-dicarbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-6-oxo-1,7,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,8-triene-3,5-dicarbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-6-oxo-1,7,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,8-triene-3,5-dicarbonitrile is N#Cc1c(-c2ccc(Cl)cc2)c(C#N)c2n3c(nn2c1=O)CCCCC3.
What is the InChIKey of 4-(4-chlorophenyl)-6-oxo-1,7,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,8-triene-3,5-dicarbonitrile?
The InChIKey is VEAJYPLNLZVURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O/c20-13-7-5-12(6-8-13)17-14(10-21)18-24-9-3-1-2-4-16(24)23-25(18)19(26)15(17)11-22/h5-8H,1-4,9H2.
What are the key properties of 4-(4-chlorophenyl)-6-oxo-1,7,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,8-triene-3,5-dicarbonitrile?
4-(4-chlorophenyl)-6-oxo-1,7,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,8-triene-3,5-dicarbonitrile has a molecular weight of 363.81 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-oxo-1,7,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,8-triene-3,5-dicarbonitrile is sourced from PubChem (CID 2379347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).