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

C21H22N4O2 — CID 2669746

IUPAC4-methoxy-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)cc1
InChIInChI=1S/C21H22N4O2/c1-27-18-12-8-16(9-13-18)21(26)22-17-10-6-15(7-11-17)20-24-23-19-5-3-2-4-14-25(19)20/h6-13H,2-5,14H2,1H3,(H,22,26)
InChIKeyYQYSPZGVPAZTSM-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.93
Rot. Bonds4

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

4-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (PubChem CID 2669746) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
PubChem CID2669746
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name4-methoxy-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)cc1
InChIInChI=1S/C21H22N4O2/c1-27-18-12-8-16(9-13-18)21(26)22-17-10-6-15(7-11-17)20-24-23-19-5-3-2-4-14-25(19)20/h6-13H,2-5,14H2,1H3,(H,22,26)
InChIKeyYQYSPZGVPAZTSM-UHFFFAOYSA-N
XLogP3.93
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 2964970
3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
CID 141473885
3-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
CID 141473890
N-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 1266204
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-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide
CID 2089578
4-methoxy-N-[2-[4-methyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2229066
3-{[(4-bromophenyl)amino]methyl}-1-[2-(4-methoxyphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-1-ium
CID 2349030
(E)-3-(2,4-dimethoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 2386270
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
2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 16196924
3-[5-[4-(difluoromethoxy)phenyl]-3-ethyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
CID 155543444

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The IUPAC name of 4-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (CID 2669746) is 4-methoxy-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 4-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The canonical SMILES for 4-methoxy-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)cc1.
What is the InChIKey of 4-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The InChIKey is YQYSPZGVPAZTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-27-18-12-8-16(9-13-18)21(26)22-17-10-6-15(7-11-17)20-24-23-19-5-3-2-4-14-25(19)20/h6-13H,2-5,14H2,1H3,(H,22,26).
What are the key properties of 4-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
4-methoxy-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 362.43 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-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 2669746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).