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

C22H24N4O2 — CID 2352869

IUPAC2-(4-methoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1
InChIInChI=1S/C22H24N4O2/c1-28-19-12-6-16(7-13-19)15-21(27)23-18-10-8-17(9-11-18)22-25-24-20-5-3-2-4-14-26(20)22/h6-13H,2-5,14-15H2,1H3,(H,23,27)
InChIKeyBGMGZFNMMOPEMO-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.86
Rot. Bonds5

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

2-(4-methoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (PubChem CID 2352869) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
PubChem CID2352869
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name2-(4-methoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1
InChIInChI=1S/C22H24N4O2/c1-28-19-12-6-16(7-13-19)15-21(27)23-18-10-8-17(9-11-18)22-25-24-20-5-3-2-4-14-26(20)22/h6-13H,2-5,14-15H2,1H3,(H,23,27)
InChIKeyBGMGZFNMMOPEMO-UHFFFAOYSA-N
XLogP3.86
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 655531
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
2-(4-methoxyphenyl)-N-{[5-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}thio)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}acetamide
CID 1314793
1-(4-ethoxyphenyl)-3-(3-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 1511958
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-{[5-({2-[(3-fluorophenyl)amino]-2-oxoethyl}thio)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-(4-methoxyphenyl)acetamide
CID 2221899
(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-{[5-(1-{[(4-methoxyphenyl)acetyl]amino}ethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylpropanamide
CID 2983404
N-tert-Butyl-2-(4-methoxy-phenyl)-2-{[2-(4-methyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-p-tolyl-amino}-acetamide
CID 3181959
4H-s-Triazolo(4,3-a)(1,5)benzodiazepine, 5,6-dihydro-1-(p-methoxyphenyl)-4-methyl-
CID 3041415
N-{1-[5-({2-[(2-fluorophenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-2-(4-methoxyphenyl)acetamide
CID 2977317

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The IUPAC name of 2-(4-methoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (CID 2352869) is 2-(4-methoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is COc1ccc(CC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The InChIKey is BGMGZFNMMOPEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-28-19-12-6-16(7-13-19)15-21(27)23-18-10-8-17(9-11-18)22-25-24-20-5-3-2-4-14-26(20)22/h6-13H,2-5,14-15H2,1H3,(H,23,27).
What are the key properties of 2-(4-methoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
2-(4-methoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide has a molecular weight of 376.46 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is sourced from PubChem (CID 2352869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).