4-(1-chloropropyl)-1-(2-nitrophenyl)triazole

C11H11ClN4O2 — CID 113482774

IUPAC4-(1-chloropropyl)-1-(2-nitrophenyl)triazole
SMILESCCC(Cl)c1cn(-c2ccccc2[N+](=O)[O-])nn1
InChIInChI=1S/C11H11ClN4O2/c1-2-8(12)9-7-15(14-13-9)10-5-3-4-6-11(10)16(17)18/h3-8H,2H2,1H3
InChIKeyBAFBHXQWEZHIIY-UHFFFAOYSA-N
MW266.69 g/mol
LogP2.87
Rot. Bonds4

About 4-(1-chloropropyl)-1-(2-nitrophenyl)triazole

4-(1-chloropropyl)-1-(2-nitrophenyl)triazole (PubChem CID 113482774) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is 4-(1-chloropropyl)-1-(2-nitrophenyl)triazole.

Molecular Properties

Compound Name4-(1-chloropropyl)-1-(2-nitrophenyl)triazole
PubChem CID113482774
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name4-(1-chloropropyl)-1-(2-nitrophenyl)triazole
SMILESCCC(Cl)c1cn(-c2ccccc2[N+](=O)[O-])nn1
InChIInChI=1S/C11H11ClN4O2/c1-2-8(12)9-7-15(14-13-9)10-5-3-4-6-11(10)16(17)18/h3-8H,2H2,1H3
InChIKeyBAFBHXQWEZHIIY-UHFFFAOYSA-N
XLogP2.87
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1-chloropropyl)-1-(4-methyl-2-nitrophenyl)triazole
CID 113482777
1-[1-(2-nitrophenyl)triazol-4-yl]propan-1-ol
CID 113482580
4-(diethoxymethyl)-1-(2-nitrophenyl)triazole
CID 66215222
4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole
CID 81445129
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226959
1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol
CID 81444368
1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226952
1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol
CID 112557868
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106226958
4-(1-chloroethyl)-1-(4-methoxy-2-nitrophenyl)triazole
CID 81444524
4-(1-chloroethyl)-1-(2-methyl-6-nitrophenyl)triazole
CID 81445219
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[1-(2-nitrophenyl)triazol-4-yl]methyl]chromen-2-one
CID 134158916

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloropropyl)-1-(2-nitrophenyl)triazole?
The IUPAC name of 4-(1-chloropropyl)-1-(2-nitrophenyl)triazole (CID 113482774) is 4-(1-chloropropyl)-1-(2-nitrophenyl)triazole.
What is the SMILES notation for 4-(1-chloropropyl)-1-(2-nitrophenyl)triazole?
The canonical SMILES for 4-(1-chloropropyl)-1-(2-nitrophenyl)triazole is CCC(Cl)c1cn(-c2ccccc2[N+](=O)[O-])nn1.
What is the InChIKey of 4-(1-chloropropyl)-1-(2-nitrophenyl)triazole?
The InChIKey is BAFBHXQWEZHIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c1-2-8(12)9-7-15(14-13-9)10-5-3-4-6-11(10)16(17)18/h3-8H,2H2,1H3.
What are the key properties of 4-(1-chloropropyl)-1-(2-nitrophenyl)triazole?
4-(1-chloropropyl)-1-(2-nitrophenyl)triazole has a molecular weight of 266.69 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloropropyl)-1-(2-nitrophenyl)triazole is sourced from PubChem (CID 113482774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).