3-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-1-methyl-1,2,4-triazole

C16H13ClFN3O — CID 18995923

IUPAC3-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-1-methyl-1,2,4-triazole
SMILESCOc1ccc(-c2nc(-c3c(F)cccc3Cl)nn2C)cc1
InChIInChI=1S/C16H13ClFN3O/c1-21-16(10-6-8-11(22-2)9-7-10)19-15(20-21)14-12(17)4-3-5-13(14)18/h3-9H,1-2H3
InChIKeyLNZQVWSWKPMJCN-UHFFFAOYSA-N
MW317.75 g/mol
LogP3.95
Rot. Bonds3

About 3-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-1-methyl-1,2,4-triazole

3-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-1-methyl-1,2,4-triazole (PubChem CID 18995923) has the molecular formula C16H13ClFN3O and a molecular weight of 317.75 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-1-methyl-1,2,4-triazole
PubChem CID18995923
Molecular FormulaC16H13ClFN3O
Molecular Weight317.75 g/mol
Exact Mass317.07
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-1-methyl-1,2,4-triazole
SMILESCOc1ccc(-c2nc(-c3c(F)cccc3Cl)nn2C)cc1
InChIInChI=1S/C16H13ClFN3O/c1-21-16(10-6-8-11(22-2)9-7-10)19-15(20-21)14-12(17)4-3-5-13(14)18/h3-9H,1-2H3
InChIKeyLNZQVWSWKPMJCN-UHFFFAOYSA-N
XLogP3.95
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chloro-6-fluorophenyl)-5-(4-dodecylphenyl)-1-methyl-1,2,4-triazole
CID 139650045
3-(2-chloro-6-fluorophenyl)-5-(4-chlorothiophen-3-yl)-1-methyl-1,2,4-triazole
CID 22065103
3-(2-chloro-6-fluorophenyl)-5-(3,4-dichlorothiophen-2-yl)-1-methyl-1,2,4-triazole
CID 59876984
4-[4-chloro-5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenol
CID 135724451
5-[3-chloro-5-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
CID 22065158
5-(4-bromo-3-methylthiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
CID 11749519
3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylsulfanylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole
CID 22065105
3-(2-chloro-6-fluorophenyl)-5-[5-(2-fluoro-4-methylphenyl)thiophen-3-yl]-1-methyl-1,2,4-triazole
CID 22065196
3-(2-chloro-6-fluorophenyl)-1-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,2,4-triazole
CID 15411026
5-(2-chloro-4-ethylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
CID 21463656
2-[2-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine
CID 21463596
3-(2-chloro-6-fluorophenyl)-5-[5-(3-ethoxyphenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole
CID 22065127

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-1-methyl-1,2,4-triazole (CID 18995923) is 3-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-1-methyl-1,2,4-triazole is COc1ccc(-c2nc(-c3c(F)cccc3Cl)nn2C)cc1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-1-methyl-1,2,4-triazole?
The InChIKey is LNZQVWSWKPMJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O/c1-21-16(10-6-8-11(22-2)9-7-10)19-15(20-21)14-12(17)4-3-5-13(14)18/h3-9H,1-2H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-1-methyl-1,2,4-triazole?
3-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-1-methyl-1,2,4-triazole has a molecular weight of 317.75 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 18995923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).