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

C22H24N4O3 — CID 2085165

IUPAC3,4-dimethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1OC
InChIInChI=1S/C22H24N4O3/c1-28-18-12-9-16(14-19(18)29-2)22(27)23-17-10-7-15(8-11-17)21-25-24-20-6-4-3-5-13-26(20)21/h7-12,14H,3-6,13H2,1-2H3,(H,23,27)
InChIKeyJHRAGRFDTXAZDJ-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.94
Rot. Bonds5

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

3,4-dimethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (PubChem CID 2085165) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3,4-dimethoxy-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-dimethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
PubChem CID2085165
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name3,4-dimethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1OC
InChIInChI=1S/C22H24N4O3/c1-28-18-12-9-16(14-19(18)29-2)22(27)23-17-10-7-15(8-11-17)21-25-24-20-6-4-3-5-13-26(20)21/h7-12,14H,3-6,13H2,1-2H3,(H,23,27)
InChIKeyJHRAGRFDTXAZDJ-UHFFFAOYSA-N
XLogP3.94
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.94
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
3,4,5-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
7-(3,4-Dimethoxyphenyl)-5-methyl-N,2-diphenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4642830
3,4-Diethoxy-N-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-YL}phenyl)benzamide
CID 8014678
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
4-(4-(3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl)butanamido)benzamide
CID 1960568
N-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17264489
N-(4-acetylphenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301901
N-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19731138

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-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-dimethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (CID 2085165) is 3,4-dimethoxy-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-dimethoxy-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-dimethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is COc1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The InChIKey is JHRAGRFDTXAZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-28-18-12-9-16(14-19(18)29-2)22(27)23-17-10-7-15(8-11-17)21-25-24-20-6-4-3-5-13-26(20)21/h7-12,14H,3-6,13H2,1-2H3,(H,23,27).
What are the key properties of 3,4-dimethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
3,4-dimethoxy-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 392.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-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 2085165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).