5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinolin-8-amine

C13H12N6O2 — CID 64529666

IUPAC5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinolin-8-amine
SMILESO=[N+]([O-])c1ccc(NCCc2ncn[nH]2)c2ncccc12
InChIInChI=1S/C13H12N6O2/c20-19(21)11-4-3-10(13-9(11)2-1-6-15-13)14-7-5-12-16-8-17-18-12/h1-4,6,8,14H,5,7H2,(H,16,17,18)
InChIKeyYUXMGICJLNOHCS-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.92
Rot. Bonds5

About 5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinolin-8-amine

5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinolin-8-amine (PubChem CID 64529666) has the molecular formula C13H12N6O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is 5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinolin-8-amine.

Molecular Properties

Compound Name5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinolin-8-amine
PubChem CID64529666
Molecular FormulaC13H12N6O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Name5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinolin-8-amine
SMILESO=[N+]([O-])c1ccc(NCCc2ncn[nH]2)c2ncccc12
InChIInChI=1S/C13H12N6O2/c20-19(21)11-4-3-10(13-9(11)2-1-6-15-13)14-7-5-12-16-8-17-18-12/h1-4,6,8,14H,5,7H2,(H,16,17,18)
InChIKeyYUXMGICJLNOHCS-UHFFFAOYSA-N
XLogP1.92
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
CID 3119298
N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine
CID 60726466
5-[2-[(5-nitroquinolin-8-yl)amino]ethyl]-1,3,4-oxadiazol-2-amine
CID 86804798
N-(2-cyclobutylethyl)-5-nitroquinolin-8-amine
CID 115689907
5-bromo-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 65343052
N-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide
CID 36729613
1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine
CID 3349985
N-[2-(2-methylphenoxy)ethyl]-5-nitroquinolin-8-amine
CID 3119297
5-nitro-N-[2-(4-propylphenoxy)ethyl]quinolin-8-amine
CID 2867395
N,2-dimethyl-N'-(5-nitroquinolin-8-yl)propane-1,3-diamine
CID 115302966
N-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine
CID 115886152
6-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 106195183

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinolin-8-amine?
The IUPAC name of 5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinolin-8-amine (CID 64529666) is 5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinolin-8-amine.
What is the SMILES notation for 5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinolin-8-amine?
The canonical SMILES for 5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinolin-8-amine is O=[N+]([O-])c1ccc(NCCc2ncn[nH]2)c2ncccc12.
What is the InChIKey of 5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinolin-8-amine?
The InChIKey is YUXMGICJLNOHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2/c20-19(21)11-4-3-10(13-9(11)2-1-6-15-13)14-7-5-12-16-8-17-18-12/h1-4,6,8,14H,5,7H2,(H,16,17,18).
What are the key properties of 5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinolin-8-amine?
5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinolin-8-amine has a molecular weight of 284.28 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinolin-8-amine is sourced from PubChem (CID 64529666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).