1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

C22H22ClN5O2 — CID 137349274

IUPAC1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
SMILESCOc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(C(=O)NCC(C)C)cc4n23)c1
InChIInChI=1S/C22H22ClN5O2/c1-12(2)11-24-22(29)14-5-8-18-19(9-14)28-20(13(3)25-18)26-27-21(28)16-10-15(30-4)6-7-17(16)23/h5-10,12H,11H2,1-4H3,(H,24,29)
InChIKeyFAIPSSKYXVXTPM-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.30
Rot. Bonds5

About 1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide (PubChem CID 137349274) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
PubChem CID137349274
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
SMILESCOc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(C(=O)NCC(C)C)cc4n23)c1
InChIInChI=1S/C22H22ClN5O2/c1-12(2)11-24-22(29)14-5-8-18-19(9-14)28-20(13(3)25-18)26-27-21(28)16-10-15(30-4)6-7-17(16)23/h5-10,12H,11H2,1-4H3,(H,24,29)
InChIKeyFAIPSSKYXVXTPM-UHFFFAOYSA-N
XLogP4.30
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-chloro-5-(2-methylpropoxy)phenyl]-N,4-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 137349270
1-(2-chlorophenyl)-N-ethyl-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 71153309
N-(1-adamantyl)-1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 137349272
1-[2-chloro-5-[(2-methylpropan-2-yl)oxy]phenyl]-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 137349275
N-tert-butyl-1-(2-chloro-5-methoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 145949241
1-(2-chloro-5-fluorophenyl)-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 145955298
1-[2-chloro-5-[(2-methylpropan-2-yl)oxy]phenyl]-N,4-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 145955706
1-[2-chloro-5-[(2-methylpropan-2-yl)oxy]phenyl]-4-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 145955921
1-(2-chloro-5-propan-2-yloxyphenyl)-N,4-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 145955963
1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 145957188
1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 145958637
1-(2-chlorophenyl)-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 145959853

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide?
The IUPAC name of 1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide (CID 137349274) is 1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide.
What is the SMILES notation for 1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide?
The canonical SMILES for 1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide is COc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(C(=O)NCC(C)C)cc4n23)c1.
What is the InChIKey of 1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide?
The InChIKey is FAIPSSKYXVXTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-12(2)11-24-22(29)14-5-8-18-19(9-14)28-20(13(3)25-18)26-27-21(28)16-10-15(30-4)6-7-17(16)23/h5-10,12H,11H2,1-4H3,(H,24,29).
What are the key properties of 1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide?
1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide has a molecular weight of 423.90 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide is sourced from PubChem (CID 137349274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).