3,4-diethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

C24H28N4O3 — CID 8014678

IUPAC3,4-diethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1OCC
InChIInChI=1S/C24H28N4O3/c1-3-30-20-14-11-18(16-21(20)31-4-2)24(29)25-19-12-9-17(10-13-19)23-27-26-22-8-6-5-7-15-28(22)23/h9-14,16H,3-8,15H2,1-2H3,(H,25,29)
InChIKeyNQUOGGWESJOCAK-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.72
Rot. Bonds7

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

3,4-diethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (PubChem CID 8014678) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3,4-diethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name3,4-diethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
PubChem CID8014678
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name3,4-diethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1OCC
InChIInChI=1S/C24H28N4O3/c1-3-30-20-14-11-18(16-21(20)31-4-2)24(29)25-19-12-9-17(10-13-19)23-27-26-22-8-6-5-7-15-28(22)23/h9-14,16H,3-8,15H2,1-2H3,(H,25,29)
InChIKeyNQUOGGWESJOCAK-UHFFFAOYSA-N
XLogP4.72
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4,5-trimethoxy-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 606794
3,4-dimethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 2085165
N-[4-(3-ethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2219007
3,4,5-Triethoxy-N-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-YL}phenyl)benzamide
CID 16021459
N-[(4-ethyl-5-{[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-3,4-dimethoxybenzamide
CID 3424181
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 1303328
4-methoxy-N~1~-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 2669746
4-Methoxy-N-(3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-3-YL}phenyl)benzamide
CID 91889100
7-(4-Ethoxy-3-methoxyphenyl)-5-methyl-N,2-diphenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4688982
N-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17264489
N-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19731138
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 41172438

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The IUPAC name of 3,4-diethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (CID 8014678) is 3,4-diethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.
What is the SMILES notation for 3,4-diethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The canonical SMILES for 3,4-diethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is CCOc1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The InChIKey is NQUOGGWESJOCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-3-30-20-14-11-18(16-21(20)31-4-2)24(29)25-19-12-9-17(10-13-19)23-27-26-22-8-6-5-7-15-28(22)23/h9-14,16H,3-8,15H2,1-2H3,(H,25,29).
What are the key properties of 3,4-diethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
3,4-diethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide has a molecular weight of 420.51 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is sourced from PubChem (CID 8014678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).