1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine

C12H14ClN5O2 — CID 106227104

IUPAC1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(-c2cc([N+](=O)[O-])ccc2Cl)nn1
InChIInChI=1S/C12H14ClN5O2/c1-2-3-10(14)11-7-17(16-15-11)12-6-8(18(19)20)4-5-9(12)13/h4-7,10H,2-3,14H2,1H3
InChIKeyKVQWBGBPEHVAIB-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.63
Rot. Bonds5

About 1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine

1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine (PubChem CID 106227104) has the molecular formula C12H14ClN5O2 and a molecular weight of 295.73 g/mol. Its IUPAC name is 1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine
PubChem CID106227104
Molecular FormulaC12H14ClN5O2
Molecular Weight295.73 g/mol
Exact Mass295.08
IUPAC Name1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(-c2cc([N+](=O)[O-])ccc2Cl)nn1
InChIInChI=1S/C12H14ClN5O2/c1-2-3-10(14)11-7-17(16-15-11)12-6-8(18(19)20)4-5-9(12)13/h4-7,10H,2-3,14H2,1H3
InChIKeyKVQWBGBPEHVAIB-UHFFFAOYSA-N
XLogP2.63
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.63
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

1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227084
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106226958
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226959
N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66204275
N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66204273
1-[1-(2-fluoro-6-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227245
1-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-1-amine
CID 106226938
1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine
CID 106227069
1-[1-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine
CID 106226734
1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226952
4-(1-chloroethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole
CID 81444525
1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106227889

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine?
The IUPAC name of 1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine (CID 106227104) is 1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine.
What is the SMILES notation for 1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine?
The canonical SMILES for 1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine is CCCC(N)c1cn(-c2cc([N+](=O)[O-])ccc2Cl)nn1.
What is the InChIKey of 1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine?
The InChIKey is KVQWBGBPEHVAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2/c1-2-3-10(14)11-7-17(16-15-11)12-6-8(18(19)20)4-5-9(12)13/h4-7,10H,2-3,14H2,1H3.
What are the key properties of 1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine?
1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine has a molecular weight of 295.73 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine is sourced from PubChem (CID 106227104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).