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

C17H20N6 — CID 6000889

IUPAC(3E)-N-(2,4-dimethylanilino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide
SMILESCc1ccc(N/N=C(\C#N)c2nnc3n2CCCCC3)c(C)c1
InChIInChI=1S/C17H20N6/c1-12-7-8-14(13(2)10-12)19-20-15(11-18)17-22-21-16-6-4-3-5-9-23(16)17/h7-8,10,19H,3-6,9H2,1-2H3/b20-15+
InChIKeyGMEMVBMSGJEFSX-HMMYKYKNSA-N
MW308.39 g/mol
LogP2.96
Rot. Bonds3

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

(3E)-N-(2,4-dimethylanilino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide (PubChem CID 6000889) has the molecular formula C17H20N6 and a molecular weight of 308.39 g/mol. Its IUPAC name is (3E)-N-(2,4-dimethylanilino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide.

Molecular Properties

Compound Name(3E)-N-(2,4-dimethylanilino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide
PubChem CID6000889
Molecular FormulaC17H20N6
Molecular Weight308.39 g/mol
Exact Mass308.17
IUPAC Name(3E)-N-(2,4-dimethylanilino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide
SMILESCc1ccc(N/N=C(\C#N)c2nnc3n2CCCCC3)c(C)c1
InChIInChI=1S/C17H20N6/c1-12-7-8-14(13(2)10-12)19-20-15(11-18)17-22-21-16-6-4-3-5-9-23(16)17/h7-8,10,19H,3-6,9H2,1-2H3/b20-15+
InChIKeyGMEMVBMSGJEFSX-HMMYKYKNSA-N
XLogP2.96
TPSA78.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.96
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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Related Compounds

(3Z)-N-(2,4-dimethylanilino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide
CID 6521211
N-(2,4-dimethylanilino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide
CID 4062986
3-(2,4-dimethylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 3324776
(E)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
CID 8863058
(3E)-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-chloroanilino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide
CID 6218605
(E)-3-(3-methylthiophen-2-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 6213821
2-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
CID 4577938
3-(2-fluoro-5-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 118330647
3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pent-2-enenitrile
CID 3426444
(E)-3-[4-[(4-methylphenyl)methoxy]phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 27115487
3-(2-chlorophenyl)-3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 4829404
(Z)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 135878188

Frequently Asked Questions

What is the IUPAC name of (3E)-N-(2,4-dimethylanilino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide?
The IUPAC name of (3E)-N-(2,4-dimethylanilino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide (CID 6000889) is (3E)-N-(2,4-dimethylanilino)-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-(2,4-dimethylanilino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide?
The canonical SMILES for (3E)-N-(2,4-dimethylanilino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide is Cc1ccc(N/N=C(\C#N)c2nnc3n2CCCCC3)c(C)c1.
What is the InChIKey of (3E)-N-(2,4-dimethylanilino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide?
The InChIKey is GMEMVBMSGJEFSX-HMMYKYKNSA-N. The full InChI is InChI=1S/C17H20N6/c1-12-7-8-14(13(2)10-12)19-20-15(11-18)17-22-21-16-6-4-3-5-9-23(16)17/h7-8,10,19H,3-6,9H2,1-2H3/b20-15+.
What are the key properties of (3E)-N-(2,4-dimethylanilino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide?
(3E)-N-(2,4-dimethylanilino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide has a molecular weight of 308.39 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-(2,4-dimethylanilino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide is sourced from PubChem (CID 6000889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).