3-(chloromethyl)-4-ethyl-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole

C12H13ClFN3 — CID 115398129

IUPAC3-(chloromethyl)-4-ethyl-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole
SMILESCCn1c(CCl)nnc1-c1cc(F)ccc1C
InChIInChI=1S/C12H13ClFN3/c1-3-17-11(7-13)15-16-12(17)10-6-9(14)5-4-8(10)2/h4-6H,3,7H2,1-2H3
InChIKeyNMLZMBCINNNCQI-UHFFFAOYSA-N
MW253.71 g/mol
LogP3.15
Rot. Bonds3

About 3-(chloromethyl)-4-ethyl-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole

3-(chloromethyl)-4-ethyl-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole (PubChem CID 115398129) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is 3-(chloromethyl)-4-ethyl-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-ethyl-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole
PubChem CID115398129
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC Name3-(chloromethyl)-4-ethyl-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole
SMILESCCn1c(CCl)nnc1-c1cc(F)ccc1C
InChIInChI=1S/C12H13ClFN3/c1-3-17-11(7-13)15-16-12(17)10-6-9(14)5-4-8(10)2/h4-6H,3,7H2,1-2H3
InChIKeyNMLZMBCINNNCQI-UHFFFAOYSA-N
XLogP3.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole
CID 113302014
[5-(5-fluoro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301703
3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole
CID 115398189
[5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592799
[5-(5-chloro-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanol
CID 82891450
[5-(5-chloro-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 112593457
3-(5-chloro-2-fluorophenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 113302114
3-(chloromethyl)-5-(2,3-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 115398141
3-(chloromethyl)-5-(5-chloro-2-methylphenyl)-4-methyl-1,2,4-triazole
CID 82890305
[5-(5-bromo-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 112593590
3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole
CID 115398022
[4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593504

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-ethyl-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-ethyl-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole (CID 115398129) is 3-(chloromethyl)-4-ethyl-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-ethyl-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-ethyl-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole is CCn1c(CCl)nnc1-c1cc(F)ccc1C.
What is the InChIKey of 3-(chloromethyl)-4-ethyl-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole?
The InChIKey is NMLZMBCINNNCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-3-17-11(7-13)15-16-12(17)10-6-9(14)5-4-8(10)2/h4-6H,3,7H2,1-2H3.
What are the key properties of 3-(chloromethyl)-4-ethyl-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole?
3-(chloromethyl)-4-ethyl-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole has a molecular weight of 253.71 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-ethyl-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 115398129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).