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

C25H26N4O2 — CID 9344177

IUPAC(E)-3-(4-prop-2-enoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
SMILESC=CCOc1ccc(/C=C/C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1
InChIInChI=1S/C25H26N4O2/c1-2-17-31-22-13-10-19(11-14-22)12-15-24(30)26-21-8-6-7-20(18-21)25-28-27-23-9-4-3-5-16-29(23)25/h2,6-8,10-15,18H,1,3-5,9,16-17H2,(H,26,30)/b15-12+
InChIKeyOQSCPAQAUDHZGL-NTCAYCPXSA-N
MW414.51 g/mol
LogP4.89
Rot. Bonds7

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

(E)-3-(4-prop-2-enoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide (PubChem CID 9344177) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (E)-3-(4-prop-2-enoxyphenyl)-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-(4-prop-2-enoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
PubChem CID9344177
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name(E)-3-(4-prop-2-enoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
SMILESC=CCOc1ccc(/C=C/C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1
InChIInChI=1S/C25H26N4O2/c1-2-17-31-22-13-10-19(11-14-22)12-15-24(30)26-21-8-6-7-20(18-21)25-28-27-23-9-4-3-5-16-29(23)25/h2,6-8,10-15,18H,1,3-5,9,16-17H2,(H,26,30)/b15-12+
InChIKeyOQSCPAQAUDHZGL-NTCAYCPXSA-N
XLogP4.89
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 9344300
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 9373784
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 31260829
(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
(E)-3-(2-chlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 9365609
4-(4-fluorophenoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
CID 46536677
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
2-(4-tert-butylphenoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 9344304
(E)-3-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 9087543
2-(3,5-dimethylphenoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 8960822
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 26956006
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-prop-2-enoxyphenyl)-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-(4-prop-2-enoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide (CID 9344177) is (E)-3-(4-prop-2-enoxyphenyl)-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-(4-prop-2-enoxyphenyl)-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-(4-prop-2-enoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide is C=CCOc1ccc(/C=C/C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1.
What is the InChIKey of (E)-3-(4-prop-2-enoxyphenyl)-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 OQSCPAQAUDHZGL-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-2-17-31-22-13-10-19(11-14-22)12-15-24(30)26-21-8-6-7-20(18-21)25-28-27-23-9-4-3-5-16-29(23)25/h2,6-8,10-15,18H,1,3-5,9,16-17H2,(H,26,30)/b15-12+.
What are the key properties of (E)-3-(4-prop-2-enoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?
(E)-3-(4-prop-2-enoxyphenyl)-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 414.51 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-prop-2-enoxyphenyl)-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 9344177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).