6-bromo-N-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinolin-8-amine

C12H9BrN6O2 — CID 582016

IUPAC6-bromo-N-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinolin-8-amine
SMILESO=[N+]([O-])c1ncn(CNc2cc(Br)cc3cccnc23)n1
InChIInChI=1S/C12H9BrN6O2/c13-9-4-8-2-1-3-14-11(8)10(5-9)15-6-18-7-16-12(17-18)19(20)21/h1-5,7,15H,6H2
InChIKeyQXKMHLNOIVGDEA-UHFFFAOYSA-N
MW349.15 g/mol
LogP2.57
Rot. Bonds4

About 6-bromo-N-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinolin-8-amine

6-bromo-N-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinolin-8-amine (PubChem CID 582016) has the molecular formula C12H9BrN6O2 and a molecular weight of 349.15 g/mol. Its IUPAC name is 6-bromo-N-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinolin-8-amine.

Molecular Properties

Compound Name6-bromo-N-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinolin-8-amine
PubChem CID582016
Molecular FormulaC12H9BrN6O2
Molecular Weight349.15 g/mol
Exact Mass348.00
IUPAC Name6-bromo-N-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinolin-8-amine
SMILESO=[N+]([O-])c1ncn(CNc2cc(Br)cc3cccnc23)n1
InChIInChI=1S/C12H9BrN6O2/c13-9-4-8-2-1-3-14-11(8)10(5-9)15-6-18-7-16-12(17-18)19(20)21/h1-5,7,15H,6H2
InChIKeyQXKMHLNOIVGDEA-UHFFFAOYSA-N
XLogP2.57
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-bromoquinolin-8-yl)naphthalene-1-sulfonamide
CID 16759550
3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 12924234
3-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridin-2-amine
CID 62464746
5-fluoro-8-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinoline
CID 47058562
CID 159294734
CID 159294734
6-bromo-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1H-benzimidazole
CID 75505528
1-[(2-bromo-3-nitrophenyl)methyl]-3-nitro-1,2,4-triazole
CID 114048691
2-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 749084
N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]thiophene-2-carboxamide
CID 6022354
N-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 7347003
N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749081
1-[(E)-4-(4-bromophenyl)but-3-enyl]-3-nitro-1,2,4-triazole
CID 75407525

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinolin-8-amine?
The IUPAC name of 6-bromo-N-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinolin-8-amine (CID 582016) is 6-bromo-N-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinolin-8-amine.
What is the SMILES notation for 6-bromo-N-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinolin-8-amine?
The canonical SMILES for 6-bromo-N-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinolin-8-amine is O=[N+]([O-])c1ncn(CNc2cc(Br)cc3cccnc23)n1.
What is the InChIKey of 6-bromo-N-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinolin-8-amine?
The InChIKey is QXKMHLNOIVGDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN6O2/c13-9-4-8-2-1-3-14-11(8)10(5-9)15-6-18-7-16-12(17-18)19(20)21/h1-5,7,15H,6H2.
What are the key properties of 6-bromo-N-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinolin-8-amine?
6-bromo-N-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinolin-8-amine has a molecular weight of 349.15 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinolin-8-amine is sourced from PubChem (CID 582016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).