(3E)-N-(naphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide

C19H18N6 — CID 6068884

IUPAC(3E)-N-(naphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide
SMILESN#C/C(=N\Nc1cccc2ccccc12)c1nnc2n1CCCCC2
InChIInChI=1S/C19H18N6/c20-13-17(19-24-23-18-11-2-1-5-12-25(18)19)22-21-16-10-6-8-14-7-3-4-9-15(14)16/h3-4,6-10,21H,1-2,5,11-12H2/b22-17+
InChIKeyMCVZVEMOWAUZTH-OQKWZONESA-N
MW330.39 g/mol
LogP3.50
Rot. Bonds3

About (3E)-N-(naphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide

(3E)-N-(naphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide (PubChem CID 6068884) has the molecular formula C19H18N6 and a molecular weight of 330.39 g/mol. Its IUPAC name is (3E)-N-(naphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide.

Molecular Properties

Compound Name(3E)-N-(naphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide
PubChem CID6068884
Molecular FormulaC19H18N6
Molecular Weight330.39 g/mol
Exact Mass330.16
IUPAC Name(3E)-N-(naphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide
SMILESN#C/C(=N\Nc1cccc2ccccc12)c1nnc2n1CCCCC2
InChIInChI=1S/C19H18N6/c20-13-17(19-24-23-18-11-2-1-5-12-25(18)19)22-21-16-10-6-8-14-7-3-4-9-15(14)16/h3-4,6-10,21H,1-2,5,11-12H2/b22-17+
InChIKeyMCVZVEMOWAUZTH-OQKWZONESA-N
XLogP3.50
TPSA78.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-(naphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide?
The IUPAC name of (3E)-N-(naphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide (CID 6068884) is (3E)-N-(naphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide.
What is the SMILES notation for (3E)-N-(naphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide?
The canonical SMILES for (3E)-N-(naphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide is N#C/C(=N\Nc1cccc2ccccc12)c1nnc2n1CCCCC2.
What is the InChIKey of (3E)-N-(naphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide?
The InChIKey is MCVZVEMOWAUZTH-OQKWZONESA-N. The full InChI is InChI=1S/C19H18N6/c20-13-17(19-24-23-18-11-2-1-5-12-25(18)19)22-21-16-10-6-8-14-7-3-4-9-15(14)16/h3-4,6-10,21H,1-2,5,11-12H2/b22-17+.
What are the key properties of (3E)-N-(naphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide?
(3E)-N-(naphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide has a molecular weight of 330.39 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-(naphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide is sourced from PubChem (CID 6068884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).