1-(2-chloro-6-fluorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole

C19H19ClFN3O — CID 141189702

IUPAC1-(2-chloro-6-fluorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole
SMILESCc1cccc(OCc2c(C(C)C)nnn2-c2c(F)cccc2Cl)c1
InChIInChI=1S/C19H19ClFN3O/c1-12(2)18-17(11-25-14-7-4-6-13(3)10-14)24(23-22-18)19-15(20)8-5-9-16(19)21/h4-10,12H,11H2,1-3H3
InChIKeyMILIMUPMGRNHDA-UHFFFAOYSA-N
MW359.83 g/mol
LogP5.07
Rot. Bonds5

About 1-(2-chloro-6-fluorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole

1-(2-chloro-6-fluorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole (PubChem CID 141189702) has the molecular formula C19H19ClFN3O and a molecular weight of 359.83 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole
PubChem CID141189702
Molecular FormulaC19H19ClFN3O
Molecular Weight359.83 g/mol
Exact Mass359.12
IUPAC Name1-(2-chloro-6-fluorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole
SMILESCc1cccc(OCc2c(C(C)C)nnn2-c2c(F)cccc2Cl)c1
InChIInChI=1S/C19H19ClFN3O/c1-12(2)18-17(11-25-14-7-4-6-13(3)10-14)24(23-22-18)19-15(20)8-5-9-16(19)21/h4-10,12H,11H2,1-3H3
InChIKeyMILIMUPMGRNHDA-UHFFFAOYSA-N
XLogP5.07
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.83
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole (CID 141189702) is 1-(2-chloro-6-fluorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole is Cc1cccc(OCc2c(C(C)C)nnn2-c2c(F)cccc2Cl)c1.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole?
The InChIKey is MILIMUPMGRNHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O/c1-12(2)18-17(11-25-14-7-4-6-13(3)10-14)24(23-22-18)19-15(20)8-5-9-16(19)21/h4-10,12H,11H2,1-3H3.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole?
1-(2-chloro-6-fluorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole has a molecular weight of 359.83 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole is sourced from PubChem (CID 141189702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).