4-(1-chloroethyl)-1-(2-methyl-6-nitrophenyl)triazole

C11H11ClN4O2 — CID 81445219

IUPAC4-(1-chloroethyl)-1-(2-methyl-6-nitrophenyl)triazole
SMILESCc1cccc([N+](=O)[O-])c1-n1cc(C(C)Cl)nn1
InChIInChI=1S/C11H11ClN4O2/c1-7-4-3-5-10(16(17)18)11(7)15-6-9(8(2)12)13-14-15/h3-6,8H,1-2H3
InChIKeyJNKSWUKEIHPFCY-UHFFFAOYSA-N
MW266.69 g/mol
LogP2.78
Rot. Bonds3

About 4-(1-chloroethyl)-1-(2-methyl-6-nitrophenyl)triazole

4-(1-chloroethyl)-1-(2-methyl-6-nitrophenyl)triazole (PubChem CID 81445219) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-(2-methyl-6-nitrophenyl)triazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-(2-methyl-6-nitrophenyl)triazole
PubChem CID81445219
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name4-(1-chloroethyl)-1-(2-methyl-6-nitrophenyl)triazole
SMILESCc1cccc([N+](=O)[O-])c1-n1cc(C(C)Cl)nn1
InChIInChI=1S/C11H11ClN4O2/c1-7-4-3-5-10(16(17)18)11(7)15-6-9(8(2)12)13-14-15/h3-6,8H,1-2H3
InChIKeyJNKSWUKEIHPFCY-UHFFFAOYSA-N
XLogP2.78
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 52.78
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-chloroethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole
CID 81444525
4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole
CID 81445129
4-(1-chloroethyl)-1-(4-methoxy-2-nitrophenyl)triazole
CID 81444524
4-(1-chloroethyl)-1-(2,6-difluoro-3-methylphenyl)triazole
CID 82820462
1-[1-(2-fluoro-6-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227245
4-(1-chloropropyl)-1-(2-nitrophenyl)triazole
CID 113482774
1-(2-methyl-6-nitrophenyl)-5-propan-2-yltriazol-4-amine
CID 79508400
4-(chloromethyl)-1-(2,6-dimethyl-3-nitrophenyl)triazole
CID 55067192
1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol
CID 112557868
4-(1-chloroethyl)-1-phenyltriazole
CID 71756176
4-(1-chloroethyl)-1-(2-methoxy-4-nitrophenyl)triazole
CID 81444327
1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol
CID 81444368

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-1-(2-methyl-6-nitrophenyl)triazole?
The IUPAC name of 4-(1-chloroethyl)-1-(2-methyl-6-nitrophenyl)triazole (CID 81445219) is 4-(1-chloroethyl)-1-(2-methyl-6-nitrophenyl)triazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-(2-methyl-6-nitrophenyl)triazole?
The canonical SMILES for 4-(1-chloroethyl)-1-(2-methyl-6-nitrophenyl)triazole is Cc1cccc([N+](=O)[O-])c1-n1cc(C(C)Cl)nn1.
What is the InChIKey of 4-(1-chloroethyl)-1-(2-methyl-6-nitrophenyl)triazole?
The InChIKey is JNKSWUKEIHPFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c1-7-4-3-5-10(16(17)18)11(7)15-6-9(8(2)12)13-14-15/h3-6,8H,1-2H3.
What are the key properties of 4-(1-chloroethyl)-1-(2-methyl-6-nitrophenyl)triazole?
4-(1-chloroethyl)-1-(2-methyl-6-nitrophenyl)triazole has a molecular weight of 266.69 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-(2-methyl-6-nitrophenyl)triazole is sourced from PubChem (CID 81445219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).