4-(1-chloroethyl)-1-(2-methoxy-4-nitrophenyl)triazole

C11H11ClN4O3 — CID 81444327

IUPAC4-(1-chloroethyl)-1-(2-methoxy-4-nitrophenyl)triazole
SMILESCOc1cc([N+](=O)[O-])ccc1-n1cc(C(C)Cl)nn1
InChIInChI=1S/C11H11ClN4O3/c1-7(12)9-6-15(14-13-9)10-4-3-8(16(17)18)5-11(10)19-2/h3-7H,1-2H3
InChIKeyKQJFRSDRRLCTFD-UHFFFAOYSA-N
MW282.69 g/mol
LogP2.48
Rot. Bonds4

About 4-(1-chloroethyl)-1-(2-methoxy-4-nitrophenyl)triazole

4-(1-chloroethyl)-1-(2-methoxy-4-nitrophenyl)triazole (PubChem CID 81444327) has the molecular formula C11H11ClN4O3 and a molecular weight of 282.69 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-(2-methoxy-4-nitrophenyl)triazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-(2-methoxy-4-nitrophenyl)triazole
PubChem CID81444327
Molecular FormulaC11H11ClN4O3
Molecular Weight282.69 g/mol
Exact Mass282.05
IUPAC Name4-(1-chloroethyl)-1-(2-methoxy-4-nitrophenyl)triazole
SMILESCOc1cc([N+](=O)[O-])ccc1-n1cc(C(C)Cl)nn1
InChIInChI=1S/C11H11ClN4O3/c1-7(12)9-6-15(14-13-9)10-4-3-8(16(17)18)5-11(10)19-2/h3-7H,1-2H3
InChIKeyKQJFRSDRRLCTFD-UHFFFAOYSA-N
XLogP2.48
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.69
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chloroethyl)-1-(4-methoxy-2-nitrophenyl)triazole
CID 81444524
4-(1-chloroethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole
CID 81444525
2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene
CID 174987281
4-(difluoromethyl)-1-(2-methoxy-4-nitrophenyl)imidazole
CID 66859203
4-(1-bromoethyl)-1-(4-methoxy-2-nitrophenyl)triazole
CID 81444422
1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227104
1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227084
1-(2-methoxy-4-nitrophenyl)imidazole
CID 22459644
4-(1-chloroethyl)-1-(2-methyl-6-nitrophenyl)triazole
CID 81445219
(4-nitrophenyl) N-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]carbamate
CID 89228013
(3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol
CID 58386081
1-[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]ethanol
CID 81444834

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-1-(2-methoxy-4-nitrophenyl)triazole?
The IUPAC name of 4-(1-chloroethyl)-1-(2-methoxy-4-nitrophenyl)triazole (CID 81444327) is 4-(1-chloroethyl)-1-(2-methoxy-4-nitrophenyl)triazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-(2-methoxy-4-nitrophenyl)triazole?
The canonical SMILES for 4-(1-chloroethyl)-1-(2-methoxy-4-nitrophenyl)triazole is COc1cc([N+](=O)[O-])ccc1-n1cc(C(C)Cl)nn1.
What is the InChIKey of 4-(1-chloroethyl)-1-(2-methoxy-4-nitrophenyl)triazole?
The InChIKey is KQJFRSDRRLCTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O3/c1-7(12)9-6-15(14-13-9)10-4-3-8(16(17)18)5-11(10)19-2/h3-7H,1-2H3.
What are the key properties of 4-(1-chloroethyl)-1-(2-methoxy-4-nitrophenyl)triazole?
4-(1-chloroethyl)-1-(2-methoxy-4-nitrophenyl)triazole has a molecular weight of 282.69 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-(2-methoxy-4-nitrophenyl)triazole is sourced from PubChem (CID 81444327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).