3-(chloromethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole

C12H12ClFN4O3 — CID 115397448

IUPAC3-(chloromethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CCl)nnc1-c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H12ClFN4O3/c1-21-3-2-17-11(7-13)15-16-12(17)8-4-9(14)6-10(5-8)18(19)20/h4-6H,2-3,7H2,1H3
InChIKeyMWEBIMYHPPUDCJ-UHFFFAOYSA-N
MW314.70 g/mol
LogP2.38
Rot. Bonds6

About 3-(chloromethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole

3-(chloromethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 115397448) has the molecular formula C12H12ClFN4O3 and a molecular weight of 314.70 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID115397448
Molecular FormulaC12H12ClFN4O3
Molecular Weight314.70 g/mol
Exact Mass314.06
IUPAC Name3-(chloromethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CCl)nnc1-c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H12ClFN4O3/c1-21-3-2-17-11(7-13)15-16-12(17)8-4-9(14)6-10(5-8)18(19)20/h4-6H,2-3,7H2,1H3
InChIKeyMWEBIMYHPPUDCJ-UHFFFAOYSA-N
XLogP2.38
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.70
LogP ≤ 52.38
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

3-(bromomethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398890
3-(chloromethyl)-4-ethyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole
CID 113302056
3-(bromomethyl)-5-(3-bromo-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398932
3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole
CID 115397454
3-(chloromethyl)-5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397524
3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 115398128
[5-(3-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 115396004
3-(bromomethyl)-4-tert-butyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole
CID 115399376
3-(3-bromo-4-methylphenyl)-5-(chloromethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397533
3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397456
3-(chloromethyl)-5-(2-fluoro-4-nitrophenyl)-4-propyl-1,2,4-triazole
CID 115398343
3-(chloromethyl)-5-(2-fluoro-4-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 102885859

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole (CID 115397448) is 3-(chloromethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1c(CCl)nnc1-c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(chloromethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is MWEBIMYHPPUDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O3/c1-21-3-2-17-11(7-13)15-16-12(17)8-4-9(14)6-10(5-8)18(19)20/h4-6H,2-3,7H2,1H3.
What are the key properties of 3-(chloromethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole?
3-(chloromethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 314.70 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 115397448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).