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

C21H20Cl2N4O2 — CID 36944290

IUPAC2-(3-chlorophenoxy)-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(COc1cccc(Cl)c1)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C21H20Cl2N4O2/c22-14-5-4-6-16(11-14)29-13-20(28)24-15-8-9-18(23)17(12-15)21-26-25-19-7-2-1-3-10-27(19)21/h4-6,8-9,11-12H,1-3,7,10,13H2,(H,24,28)
InChIKeyMEIDZOOOWGYFQE-UHFFFAOYSA-N
MW431.32 g/mol
LogP5.00
Rot. Bonds5

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

2-(3-chlorophenoxy)-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (PubChem CID 36944290) has the molecular formula C21H20Cl2N4O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
PubChem CID36944290
Molecular FormulaC21H20Cl2N4O2
Molecular Weight431.32 g/mol
Exact Mass430.10
IUPAC Name2-(3-chlorophenoxy)-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(COc1cccc(Cl)c1)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C21H20Cl2N4O2/c22-14-5-4-6-16(11-14)29-13-20(28)24-15-8-9-18(23)17(12-15)21-26-25-19-7-2-1-3-10-27(19)21/h4-6,8-9,11-12H,1-3,7,10,13H2,(H,24,28)
InChIKeyMEIDZOOOWGYFQE-UHFFFAOYSA-N
XLogP5.00
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-naphthalen-2-yloxyacetamide
CID 46550161
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119842831
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(3-methoxyphenyl)propanamide
CID 78847314
2-(2,5-dichlorophenoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 46691858
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methoxybutanamide
CID 55762206
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 36938860
N-(3-chloro-2-methylphenyl)-2-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide
CID 175667134
2-(3,5-dimethylphenoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 8960822
2-(2,3-dihydro-1H-inden-5-yloxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 4882205
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 36949984
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,5-dimethylbenzamide
CID 46550097
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-iodobenzamide
CID 36938964

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The IUPAC name of 2-(3-chlorophenoxy)-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (CID 36944290) is 2-(3-chlorophenoxy)-N-[4-chloro-3-(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-(3-chlorophenoxy)-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-(3-chlorophenoxy)-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is O=C(COc1cccc(Cl)c1)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of 2-(3-chlorophenoxy)-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The InChIKey is MEIDZOOOWGYFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O2/c22-14-5-4-6-16(11-14)29-13-20(28)24-15-8-9-18(23)17(12-15)21-26-25-19-7-2-1-3-10-27(19)21/h4-6,8-9,11-12H,1-3,7,10,13H2,(H,24,28).
What are the key properties of 2-(3-chlorophenoxy)-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
2-(3-chlorophenoxy)-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide has a molecular weight of 431.32 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is sourced from PubChem (CID 36944290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).