2-chloro-6-nitro-N-[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]aniline

C13H14ClN5O2 — CID 166278833

IUPAC2-chloro-6-nitro-N-[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]aniline
SMILESO=[N+]([O-])c1cccc(Cl)c1NC1CC(Cn2cncn2)C1
InChIInChI=1S/C13H14ClN5O2/c14-11-2-1-3-12(19(20)21)13(11)17-10-4-9(5-10)6-18-8-15-7-16-18/h1-3,7-10,17H,4-6H2
InChIKeyRPLARVFLCJLFQR-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.73
Rot. Bonds5

About 2-chloro-6-nitro-N-[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]aniline

2-chloro-6-nitro-N-[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]aniline (PubChem CID 166278833) has the molecular formula C13H14ClN5O2 and a molecular weight of 307.74 g/mol. Its IUPAC name is 2-chloro-6-nitro-N-[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]aniline.

Molecular Properties

Compound Name2-chloro-6-nitro-N-[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]aniline
PubChem CID166278833
Molecular FormulaC13H14ClN5O2
Molecular Weight307.74 g/mol
Exact Mass307.08
IUPAC Name2-chloro-6-nitro-N-[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]aniline
SMILESO=[N+]([O-])c1cccc(Cl)c1NC1CC(Cn2cncn2)C1
InChIInChI=1S/C13H14ClN5O2/c14-11-2-1-3-12(19(20)21)13(11)17-10-4-9(5-10)6-18-8-15-7-16-18/h1-3,7-10,17H,4-6H2
InChIKeyRPLARVFLCJLFQR-UHFFFAOYSA-N
XLogP2.73
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.73
H-Bond Donors ≤ 51
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

2-chloro-N-cyclobutyl-6-nitroaniline
CID 62416552
N-(2-chloro-6-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 53302995
N-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline
CID 107351727
2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline
CID 107351729
1-(2,6-dichloro-4-nitrophenyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine
CID 133454657
2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline
CID 62084776
2-(2-chloro-6-nitroanilino)ethylazanium
CID 7111827
1-[3-nitro-4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]phenyl]ethanone
CID 122139062
2-chloro-N-(2,2-dimethylcyclohexyl)-6-nitroaniline
CID 79870217
N-(2-chloro-6-nitrophenyl)-1-methylpyrazol-3-amine
CID 79778291
N-(2-chloro-6-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 63541987
N-(2-fluoro-6-nitrophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 81305631

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-nitro-N-[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]aniline?
The IUPAC name of 2-chloro-6-nitro-N-[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]aniline (CID 166278833) is 2-chloro-6-nitro-N-[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]aniline.
What is the SMILES notation for 2-chloro-6-nitro-N-[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]aniline?
The canonical SMILES for 2-chloro-6-nitro-N-[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]aniline is O=[N+]([O-])c1cccc(Cl)c1NC1CC(Cn2cncn2)C1.
What is the InChIKey of 2-chloro-6-nitro-N-[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]aniline?
The InChIKey is RPLARVFLCJLFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O2/c14-11-2-1-3-12(19(20)21)13(11)17-10-4-9(5-10)6-18-8-15-7-16-18/h1-3,7-10,17H,4-6H2.
What are the key properties of 2-chloro-6-nitro-N-[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]aniline?
2-chloro-6-nitro-N-[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]aniline has a molecular weight of 307.74 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-nitro-N-[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]aniline is sourced from PubChem (CID 166278833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).