N-(3-chloro-2-methylphenyl)-2-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide

C21H21ClN4O2 — CID 175667134

IUPACN-(3-chloro-2-methylphenyl)-2-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide
SMILESCc1c(Cl)cccc1NC(=O)COc1cccc(-c2nnc3n2CCCC3)c1
InChIInChI=1S/C21H21ClN4O2/c1-14-17(22)8-5-9-18(14)23-20(27)13-28-16-7-4-6-15(12-16)21-25-24-19-10-2-3-11-26(19)21/h4-9,12H,2-3,10-11,13H2,1H3,(H,23,27)
InChIKeyOTFYIAIKXBKYJJ-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.26
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-2-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide

N-(3-chloro-2-methylphenyl)-2-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide (PubChem CID 175667134) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide
PubChem CID175667134
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide
SMILESCc1c(Cl)cccc1NC(=O)COc1cccc(-c2nnc3n2CCCC3)c1
InChIInChI=1S/C21H21ClN4O2/c1-14-17(22)8-5-9-18(14)23-20(27)13-28-16-7-4-6-15(12-16)21-25-24-19-10-2-3-11-26(19)21/h4-9,12H,2-3,10-11,13H2,1H3,(H,23,27)
InChIKeyOTFYIAIKXBKYJJ-UHFFFAOYSA-N
XLogP4.26
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-phenoxyacetamide
CID 33124080
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
N-[(4-fluorophenyl)methyl]-2-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide
CID 91889155
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
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
2-(4-tert-butylphenoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 9344304
3-(3-ethoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 140603836
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-(3-chloro-2-methylphenyl)-2-(3,5-dimethylphenoxy)acetamide
CID 679560
2-(3-aminophenoxy)-N-(3-chloro-2-methylphenyl)acetamide
CID 39107715
2-(3-acetamidophenoxy)-N-(3-chloro-2-methylphenyl)acetamide
CID 964555
N-phenyl-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide
CID 91889129

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide?
The IUPAC name of 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) is N-(3-chloro-2-methylphenyl)-2-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide is Cc1c(Cl)cccc1NC(=O)COc1cccc(-c2nnc3n2CCCC3)c1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide?
The InChIKey is OTFYIAIKXBKYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-14-17(22)8-5-9-18(14)23-20(27)13-28-16-7-4-6-15(12-16)21-25-24-19-10-2-3-11-26(19)21/h4-9,12H,2-3,10-11,13H2,1H3,(H,23,27).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide?
N-(3-chloro-2-methylphenyl)-2-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide has a molecular weight of 396.88 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide is sourced from PubChem (CID 175667134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).