3-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-1,2,4-triazole

C11H11ClFN3 — CID 115394879

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-1,2,4-triazole
SMILESCCn1cnnc1Cc1c(F)cccc1Cl
InChIInChI=1S/C11H11ClFN3/c1-2-16-7-14-15-11(16)6-8-9(12)4-3-5-10(8)13/h3-5,7H,2,6H2,1H3
InChIKeyTWGVFQIEPUURAV-UHFFFAOYSA-N
MW239.68 g/mol
LogP2.68
Rot. Bonds3

About 3-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-1,2,4-triazole

3-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-1,2,4-triazole (PubChem CID 115394879) has the molecular formula C11H11ClFN3 and a molecular weight of 239.68 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-1,2,4-triazole
PubChem CID115394879
Molecular FormulaC11H11ClFN3
Molecular Weight239.68 g/mol
Exact Mass239.06
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-1,2,4-triazole
SMILESCCn1cnnc1Cc1c(F)cccc1Cl
InChIInChI=1S/C11H11ClFN3/c1-2-16-7-14-15-11(16)6-8-9(12)4-3-5-10(8)13/h3-5,7H,2,6H2,1H3
InChIKeyTWGVFQIEPUURAV-UHFFFAOYSA-N
XLogP2.68
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-chlorophenyl)methyl]-4-ethyl-1,2,4-triazole
CID 115394894
3-[(2,6-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 113301450
5-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-4H-1,2,4-triazol-3-one
CID 171482338
3-(bromomethyl)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115400118
5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one
CID 167496199
2-(2-chloro-6-fluorophenyl)-1-(1-ethylimidazol-2-yl)ethanol
CID 63975018
5-[(2-chloro-6-fluorophenyl)methyl]-2-propan-2-yltetrazole
CID 143805437
4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyridine
CID 115394759
3-(chloromethyl)-5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole
CID 113302048
[5-[(2-chloro-6-fluorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593104
3-chloro-6-[(2-chloro-6-fluorophenyl)methyl]pyridazine
CID 6404599
2-bromo-5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazole
CID 114771095

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-1,2,4-triazole (CID 115394879) is 3-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-1,2,4-triazole is CCn1cnnc1Cc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-1,2,4-triazole?
The InChIKey is TWGVFQIEPUURAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3/c1-2-16-7-14-15-11(16)6-8-9(12)4-3-5-10(8)13/h3-5,7H,2,6H2,1H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-1,2,4-triazole?
3-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-1,2,4-triazole has a molecular weight of 239.68 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 115394879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).