3-amino-N-(3-bromoquinolin-8-yl)-1H-1,2,4-triazole-5-carboxamide

C12H9BrN6O — CID 116784345

IUPAC3-amino-N-(3-bromoquinolin-8-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)Nc2cccc3cc(Br)cnc23)n1
InChIInChI=1S/C12H9BrN6O/c13-7-4-6-2-1-3-8(9(6)15-5-7)16-11(20)10-17-12(14)19-18-10/h1-5H,(H,16,20)(H3,14,17,18,19)
InChIKeySPMYWGNJCRJSQW-UHFFFAOYSA-N
MW333.15 g/mol
LogP1.95
Rot. Bonds2

About 3-amino-N-(3-bromoquinolin-8-yl)-1H-1,2,4-triazole-5-carboxamide

3-amino-N-(3-bromoquinolin-8-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 116784345) has the molecular formula C12H9BrN6O and a molecular weight of 333.15 g/mol. Its IUPAC name is 3-amino-N-(3-bromoquinolin-8-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(3-bromoquinolin-8-yl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID116784345
Molecular FormulaC12H9BrN6O
Molecular Weight333.15 g/mol
Exact Mass332.00
IUPAC Name3-amino-N-(3-bromoquinolin-8-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)Nc2cccc3cc(Br)cnc23)n1
InChIInChI=1S/C12H9BrN6O/c13-7-4-6-2-1-3-8(9(6)15-5-7)16-11(20)10-17-12(14)19-18-10/h1-5H,(H,16,20)(H3,14,17,18,19)
InChIKeySPMYWGNJCRJSQW-UHFFFAOYSA-N
XLogP1.95
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-(3-bromoquinolin-8-yl)benzamide
CID 116784626
N-(3-bromoquinolin-8-yl)-2-hydroxybenzamide
CID 116784757
N-(3-bromoquinolin-8-yl)-5-iodothiophene-3-carboxamide
CID 116784653
N-(3-bromoquinolin-8-yl)-3-hydroxypyridine-2-carboxamide
CID 116784767
N-(3-bromoquinolin-8-yl)-6-chloropyridine-3-carboxamide
CID 116783827
methyl 3-[(3-bromoquinolin-8-yl)carbamoyl]benzoate
CID 19592861
N-(3-bromoquinolin-8-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 116784693
N-(3-bromoquinolin-8-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 116784789
3-amino-N-(3-carbamoyl-2-methylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 62805976
N-(3-bromoquinolin-8-yl)bicyclo[3.1.0]hexane-3-carboxamide
CID 116784745
2-(4-aminopyrazol-1-yl)-N-(3-bromoquinolin-8-yl)acetamide
CID 116782974
3-amino-N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 62807691

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-bromoquinolin-8-yl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-(3-bromoquinolin-8-yl)-1H-1,2,4-triazole-5-carboxamide (CID 116784345) is 3-amino-N-(3-bromoquinolin-8-yl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(3-bromoquinolin-8-yl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(3-bromoquinolin-8-yl)-1H-1,2,4-triazole-5-carboxamide is Nc1n[nH]c(C(=O)Nc2cccc3cc(Br)cnc23)n1.
What is the InChIKey of 3-amino-N-(3-bromoquinolin-8-yl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is SPMYWGNJCRJSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN6O/c13-7-4-6-2-1-3-8(9(6)15-5-7)16-11(20)10-17-12(14)19-18-10/h1-5H,(H,16,20)(H3,14,17,18,19).
What are the key properties of 3-amino-N-(3-bromoquinolin-8-yl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-(3-bromoquinolin-8-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 333.15 g/mol, XLogP of 1.95, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-bromoquinolin-8-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 116784345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).