5-[(4-chlorophenoxy)methyl]-1-[4-(difluoromethyl)phenyl]-4-methyltriazole

C17H14ClF2N3O — CID 177125084

IUPAC5-[(4-chlorophenoxy)methyl]-1-[4-(difluoromethyl)phenyl]-4-methyltriazole
SMILESCc1nnn(-c2ccc(C(F)F)cc2)c1COc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClF2N3O/c1-11-16(10-24-15-8-4-13(18)5-9-15)23(22-21-11)14-6-2-12(3-7-14)17(19)20/h2-9,17H,10H2,1H3
InChIKeyLQMVYUVXDAYNAA-UHFFFAOYSA-N
MW349.77 g/mol
LogP4.75
Rot. Bonds5

About 5-[(4-chlorophenoxy)methyl]-1-[4-(difluoromethyl)phenyl]-4-methyltriazole

5-[(4-chlorophenoxy)methyl]-1-[4-(difluoromethyl)phenyl]-4-methyltriazole (PubChem CID 177125084) has the molecular formula C17H14ClF2N3O and a molecular weight of 349.77 g/mol. Its IUPAC name is 5-[(4-chlorophenoxy)methyl]-1-[4-(difluoromethyl)phenyl]-4-methyltriazole.

Molecular Properties

Compound Name5-[(4-chlorophenoxy)methyl]-1-[4-(difluoromethyl)phenyl]-4-methyltriazole
PubChem CID177125084
Molecular FormulaC17H14ClF2N3O
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name5-[(4-chlorophenoxy)methyl]-1-[4-(difluoromethyl)phenyl]-4-methyltriazole
SMILESCc1nnn(-c2ccc(C(F)F)cc2)c1COc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClF2N3O/c1-11-16(10-24-15-8-4-13(18)5-9-15)23(22-21-11)14-6-2-12(3-7-14)17(19)20/h2-9,17H,10H2,1H3
InChIKeyLQMVYUVXDAYNAA-UHFFFAOYSA-N
XLogP4.75
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenoxy)methyl]-1-[4-(difluoromethyl)phenyl]-4-methyltriazole?
The IUPAC name of 5-[(4-chlorophenoxy)methyl]-1-[4-(difluoromethyl)phenyl]-4-methyltriazole (CID 177125084) is 5-[(4-chlorophenoxy)methyl]-1-[4-(difluoromethyl)phenyl]-4-methyltriazole.
What is the SMILES notation for 5-[(4-chlorophenoxy)methyl]-1-[4-(difluoromethyl)phenyl]-4-methyltriazole?
The canonical SMILES for 5-[(4-chlorophenoxy)methyl]-1-[4-(difluoromethyl)phenyl]-4-methyltriazole is Cc1nnn(-c2ccc(C(F)F)cc2)c1COc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenoxy)methyl]-1-[4-(difluoromethyl)phenyl]-4-methyltriazole?
The InChIKey is LQMVYUVXDAYNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N3O/c1-11-16(10-24-15-8-4-13(18)5-9-15)23(22-21-11)14-6-2-12(3-7-14)17(19)20/h2-9,17H,10H2,1H3.
What are the key properties of 5-[(4-chlorophenoxy)methyl]-1-[4-(difluoromethyl)phenyl]-4-methyltriazole?
5-[(4-chlorophenoxy)methyl]-1-[4-(difluoromethyl)phenyl]-4-methyltriazole has a molecular weight of 349.77 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenoxy)methyl]-1-[4-(difluoromethyl)phenyl]-4-methyltriazole is sourced from PubChem (CID 177125084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).