(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

C19H22N4 — CID 8863058

IUPAC(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
SMILESCc1cc(C)c(/C=C(\C#N)c2nnc3n2CCCCC3)c(C)c1
InChIInChI=1S/C19H22N4/c1-13-9-14(2)17(15(3)10-13)11-16(12-20)19-22-21-18-7-5-4-6-8-23(18)19/h9-11H,4-8H2,1-3H3/b16-11+
InChIKeyFBRDXEQVKXELAK-LFIBNONCSA-N
MW306.41 g/mol
LogP3.99
Rot. Bonds2

About (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

(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 (PubChem CID 8863058) has the molecular formula C19H22N4 and a molecular weight of 306.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID8863058
Molecular FormulaC19H22N4
Molecular Weight306.41 g/mol
Exact Mass306.18
IUPAC Name(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
SMILESCc1cc(C)c(/C=C(\C#N)c2nnc3n2CCCCC3)c(C)c1
InChIInChI=1S/C19H22N4/c1-13-9-14(2)17(15(3)10-13)11-16(12-20)19-22-21-18-7-5-4-6-8-23(18)19/h9-11H,4-8H2,1-3H3/b16-11+
InChIKeyFBRDXEQVKXELAK-LFIBNONCSA-N
XLogP3.99
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)c(/C=C(\C#N)c2nnc3n2CCCCC3)c(C)c1.
What is the InChIKey of (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?
The InChIKey is FBRDXEQVKXELAK-LFIBNONCSA-N. The full InChI is InChI=1S/C19H22N4/c1-13-9-14(2)17(15(3)10-13)11-16(12-20)19-22-21-18-7-5-4-6-8-23(18)19/h9-11H,4-8H2,1-3H3/b16-11+.
What are the key properties of (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?
(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 has a molecular weight of 306.41 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 8863058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).