ethyl 4-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzoate

C22H26N4O2 — CID 71307855

IUPACethyl 4-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(-c3nnc4n3CCCCC4)c2C)cc1
InChIInChI=1S/C22H26N4O2/c1-4-28-22(27)17-9-11-18(12-10-17)26-15(2)14-19(16(26)3)21-24-23-20-8-6-5-7-13-25(20)21/h9-12,14H,4-8,13H2,1-3H3
InChIKeySXXDFJYDVCUEKA-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.26
Rot. Bonds4

About ethyl 4-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzoate

ethyl 4-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzoate (PubChem CID 71307855) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is ethyl 4-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzoate
PubChem CID71307855
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Nameethyl 4-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(-c3nnc4n3CCCCC4)c2C)cc1
InChIInChI=1S/C22H26N4O2/c1-4-28-22(27)17-9-11-18(12-10-17)26-15(2)14-19(16(26)3)21-24-23-20-8-6-5-7-13-25(20)21/h9-12,14H,4-8,13H2,1-3H3
InChIKeySXXDFJYDVCUEKA-UHFFFAOYSA-N
XLogP4.26
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-{2,5-dimethyl-3-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]-1H-pyrrol-1-yl}benzoate
CID 5728288
4-[2,5-Dimethyl-3-(1,2,4-triazol-4-yliminomethyl)-1-pyrrolyl]benzoic acid
CID 6858377
Ethyl 4-{3-[6-(pyrrolidin-1-YL)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]propanamido}benzoate
CID 20903786
Methyl 4-[2,5-dimethyl-3-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate
CID 4692236
[2-[2,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 8379863
ethyl 6-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate
CID 55600867
ethyl 6-[[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate
CID 55633198
CID 674245
CID 674245
CID 878202
CID 878202
ethyl 4-{2,5-dimethyl-3-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]-1H-pyrrol-1-yl}benzoate
CID 5349403
(Z)-Ethyl 4-(3-(((4H-1,2,4-triazol-4-yl)imino)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 5391052
methyl 4-{2,5-dimethyl-3-[(4H-1,2,4-triazol-4-ylimino)methyl]-1H-pyrrol-1-yl}benzoate
CID 5415147

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzoate (CID 71307855) is ethyl 4-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)cc(-c3nnc4n3CCCCC4)c2C)cc1.
What is the InChIKey of ethyl 4-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzoate?
The InChIKey is SXXDFJYDVCUEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-4-28-22(27)17-9-11-18(12-10-17)26-15(2)14-19(16(26)3)21-24-23-20-8-6-5-7-13-25(20)21/h9-12,14H,4-8,13H2,1-3H3.
What are the key properties of ethyl 4-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzoate?
ethyl 4-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzoate has a molecular weight of 378.48 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzoate is sourced from PubChem (CID 71307855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).