(E)-3-(2-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide

C23H24N4O — CID 9344285

IUPAC(E)-3-(2-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
SMILESCc1ccccc1/C=C/C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C23H24N4O/c1-17-8-4-5-9-18(17)13-14-22(28)24-20-11-7-10-19(16-20)23-26-25-21-12-3-2-6-15-27(21)23/h4-5,7-11,13-14,16H,2-3,6,12,15H2,1H3,(H,24,28)/b14-13+
InChIKeyWUJWNBPDOOUYJP-BUHFOSPRSA-N
MW372.47 g/mol
LogP4.63
Rot. Bonds4

About (E)-3-(2-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide

(E)-3-(2-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide (PubChem CID 9344285) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is (E)-3-(2-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
PubChem CID9344285
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(E)-3-(2-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
SMILESCc1ccccc1/C=C/C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C23H24N4O/c1-17-8-4-5-9-18(17)13-14-22(28)24-20-11-7-10-19(16-20)23-26-25-21-12-3-2-6-15-27(21)23/h4-5,7-11,13-14,16H,2-3,6,12,15H2,1H3,(H,24,28)/b14-13+
InChIKeyWUJWNBPDOOUYJP-BUHFOSPRSA-N
XLogP4.63
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide (CID 9344285) is (E)-3-(2-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide is Cc1ccccc1/C=C/C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of (E)-3-(2-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?
The InChIKey is WUJWNBPDOOUYJP-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H24N4O/c1-17-8-4-5-9-18(17)13-14-22(28)24-20-11-7-10-19(16-20)23-26-25-21-12-3-2-6-15-27(21)23/h4-5,7-11,13-14,16H,2-3,6,12,15H2,1H3,(H,24,28)/b14-13+.
What are the key properties of (E)-3-(2-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?
(E)-3-(2-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide has a molecular weight of 372.47 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 9344285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).