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

C15H16N4O — CID 135409261

IUPAC5-cyclopropyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile
SMILESN#Cc1c2n(c3c(=O)[nH]c(C4CC4)nc13)CCCCC2
InChIInChI=1S/C15H16N4O/c16-8-10-11-4-2-1-3-7-19(11)13-12(10)17-14(9-5-6-9)18-15(13)20/h9H,1-7H2,(H,17,18,20)
InChIKeyNEFLBGCDPPVUPB-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.20
Rot. Bonds1

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

5-cyclopropyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile (PubChem CID 135409261) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 5-cyclopropyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile.

Molecular Properties

Compound Name5-cyclopropyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile
PubChem CID135409261
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name5-cyclopropyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile
SMILESN#Cc1c2n(c3c(=O)[nH]c(C4CC4)nc13)CCCCC2
InChIInChI=1S/C15H16N4O/c16-8-10-11-4-2-1-3-7-19(11)13-12(10)17-14(9-5-6-9)18-15(13)20/h9H,1-7H2,(H,17,18,20)
InChIKeyNEFLBGCDPPVUPB-UHFFFAOYSA-N
XLogP2.20
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
The IUPAC name of 5-cyclopropyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile (CID 135409261) is 5-cyclopropyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile.
What is the SMILES notation for 5-cyclopropyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
The canonical SMILES for 5-cyclopropyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile is N#Cc1c2n(c3c(=O)[nH]c(C4CC4)nc13)CCCCC2.
What is the InChIKey of 5-cyclopropyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
The InChIKey is NEFLBGCDPPVUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c16-8-10-11-4-2-1-3-7-19(11)13-12(10)17-14(9-5-6-9)18-15(13)20/h9H,1-7H2,(H,17,18,20).
What are the key properties of 5-cyclopropyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
5-cyclopropyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile has a molecular weight of 268.32 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile is sourced from PubChem (CID 135409261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).