N-(6-bromoquinolin-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide

C20H16BrN5O — CID 137375531

IUPACN-(6-bromoquinolin-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide
SMILESCc1ccccc1-n1nnc(C(=O)Nc2ccc3cc(Br)ccc3n2)c1C
InChIInChI=1S/C20H16BrN5O/c1-12-5-3-4-6-17(12)26-13(2)19(24-25-26)20(27)23-18-10-7-14-11-15(21)8-9-16(14)22-18/h3-11H,1-2H3,(H,22,23,27)
InChIKeyBYNGLUXPSYFNDV-UHFFFAOYSA-N
MW422.29 g/mol
LogP4.45
Rot. Bonds3

About N-(6-bromoquinolin-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide

N-(6-bromoquinolin-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide (PubChem CID 137375531) has the molecular formula C20H16BrN5O and a molecular weight of 422.29 g/mol. Its IUPAC name is N-(6-bromoquinolin-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-bromoquinolin-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide
PubChem CID137375531
Molecular FormulaC20H16BrN5O
Molecular Weight422.29 g/mol
Exact Mass421.05
IUPAC NameN-(6-bromoquinolin-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide
SMILESCc1ccccc1-n1nnc(C(=O)Nc2ccc3cc(Br)ccc3n2)c1C
InChIInChI=1S/C20H16BrN5O/c1-12-5-3-4-6-17(12)26-13(2)19(24-25-26)20(27)23-18-10-7-14-11-15(21)8-9-16(14)22-18/h3-11H,1-2H3,(H,22,23,27)
InChIKeyBYNGLUXPSYFNDV-UHFFFAOYSA-N
XLogP4.45
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-Bromophenyl)-5-methyl-N-(quinolin-2-yl)-1H-pyrazole-4-carboxamide
CID 137375527
3,5-dimethyl-1-phenyl-N-quinolin-2-ylpyrazole-4-carboxamide
CID 51193529
1-(2-bromophenyl)-5-methyl-N-quinolin-2-yltriazole-4-carboxamide
CID 137375507
1-(2-cyanophenyl)-5-methyl-N-quinolin-2-yltriazole-4-carboxamide
CID 137375514
1-(2-ethylphenyl)-5-methyl-N-quinolin-2-ylpyrazole-3-carboxamide
CID 137375515
1-(2-fluorophenyl)-5-propan-2-yl-N-quinolin-2-yltriazole-4-carboxamide
CID 137375523
1-(2-bromophenyl)-3,5-dimethyl-N-quinolin-2-ylpyrazole-4-carboxamide
CID 137375543
5-methyl-1-(2-phenylphenyl)-N-quinolin-2-yltriazole-4-carboxamide
CID 137375551
1-(2,4-dimethylphenyl)-5-methyl-N-quinolin-2-yltriazole-4-carboxamide
CID 137375552
5-methyl-1-(2-methylphenyl)-N-quinolin-2-yltriazole-4-carboxamide
CID 137375558
1-(2-fluorophenyl)-5-methyl-N-quinolin-2-yltriazole-4-carboxamide
CID 137375560
1-(2,3-dimethylphenyl)-5-methyl-N-quinolin-2-yltriazole-4-carboxamide
CID 137375569

Frequently Asked Questions

What is the IUPAC name of N-(6-bromoquinolin-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-(6-bromoquinolin-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide (CID 137375531) is N-(6-bromoquinolin-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-(6-bromoquinolin-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-(6-bromoquinolin-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide is Cc1ccccc1-n1nnc(C(=O)Nc2ccc3cc(Br)ccc3n2)c1C.
What is the InChIKey of N-(6-bromoquinolin-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide?
The InChIKey is BYNGLUXPSYFNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O/c1-12-5-3-4-6-17(12)26-13(2)19(24-25-26)20(27)23-18-10-7-14-11-15(21)8-9-16(14)22-18/h3-11H,1-2H3,(H,22,23,27).
What are the key properties of N-(6-bromoquinolin-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide?
N-(6-bromoquinolin-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide has a molecular weight of 422.29 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromoquinolin-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 137375531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).