1-(2-chloro-4-fluorophenyl)-5-methyl-4-[2-(2,4,6-trifluorophenoxy)propan-2-yl]triazole

C18H14ClF4N3O — CID 150167024

IUPAC1-(2-chloro-4-fluorophenyl)-5-methyl-4-[2-(2,4,6-trifluorophenoxy)propan-2-yl]triazole
SMILESCc1c(C(C)(C)Oc2c(F)cc(F)cc2F)nnn1-c1ccc(F)cc1Cl
InChIInChI=1S/C18H14ClF4N3O/c1-9-17(24-25-26(9)15-5-4-10(20)6-12(15)19)18(2,3)27-16-13(22)7-11(21)8-14(16)23/h4-8H,1-3H3
InChIKeyFIPPEAUGZNNEND-UHFFFAOYSA-N
MW399.78 g/mol
LogP5.10
Rot. Bonds4

About 1-(2-chloro-4-fluorophenyl)-5-methyl-4-[2-(2,4,6-trifluorophenoxy)propan-2-yl]triazole

1-(2-chloro-4-fluorophenyl)-5-methyl-4-[2-(2,4,6-trifluorophenoxy)propan-2-yl]triazole (PubChem CID 150167024) has the molecular formula C18H14ClF4N3O and a molecular weight of 399.78 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-5-methyl-4-[2-(2,4,6-trifluorophenoxy)propan-2-yl]triazole.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-5-methyl-4-[2-(2,4,6-trifluorophenoxy)propan-2-yl]triazole
PubChem CID150167024
Molecular FormulaC18H14ClF4N3O
Molecular Weight399.78 g/mol
Exact Mass399.08
IUPAC Name1-(2-chloro-4-fluorophenyl)-5-methyl-4-[2-(2,4,6-trifluorophenoxy)propan-2-yl]triazole
SMILESCc1c(C(C)(C)Oc2c(F)cc(F)cc2F)nnn1-c1ccc(F)cc1Cl
InChIInChI=1S/C18H14ClF4N3O/c1-9-17(24-25-26(9)15-5-4-10(20)6-12(15)19)18(2,3)27-16-13(22)7-11(21)8-14(16)23/h4-8H,1-3H3
InChIKeyFIPPEAUGZNNEND-UHFFFAOYSA-N
XLogP5.10
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.78
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-Dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-(trifluoromethyl)triazole
CID 141189697
1-(2-Chloro-6-fluorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole
CID 141189702
5-[(4-Chlorophenoxy)methyl]-1-[4-(difluoromethyl)phenyl]-4-methyltriazole
CID 177125084
1-(3-Chlorophenyl)-4-[(4-fluorophenoxy)methyl]triazole
CID 166359155
1-(2,6-Dichlorophenyl)-5-[(4-iodophenoxy)methyl]-4-propan-2-yltriazole
CID 66704314
4-Cyclopropyl-1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]triazole
CID 141189699
5-[(3-Chlorophenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole
CID 141189707
1-(2,6-Dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole
CID 141189711
5-[(4-Chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile
CID 94939856
1-(3-Chlorophenyl)-5-(phenoxymethyl)triazole-4-carbonitrile
CID 94939931
1-(4-Chlorophenyl)-5-(phenoxymethyl)triazole-4-carbonitrile
CID 94940122

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-5-methyl-4-[2-(2,4,6-trifluorophenoxy)propan-2-yl]triazole?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-5-methyl-4-[2-(2,4,6-trifluorophenoxy)propan-2-yl]triazole (CID 150167024) is 1-(2-chloro-4-fluorophenyl)-5-methyl-4-[2-(2,4,6-trifluorophenoxy)propan-2-yl]triazole.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-5-methyl-4-[2-(2,4,6-trifluorophenoxy)propan-2-yl]triazole?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-5-methyl-4-[2-(2,4,6-trifluorophenoxy)propan-2-yl]triazole is Cc1c(C(C)(C)Oc2c(F)cc(F)cc2F)nnn1-c1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-5-methyl-4-[2-(2,4,6-trifluorophenoxy)propan-2-yl]triazole?
The InChIKey is FIPPEAUGZNNEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF4N3O/c1-9-17(24-25-26(9)15-5-4-10(20)6-12(15)19)18(2,3)27-16-13(22)7-11(21)8-14(16)23/h4-8H,1-3H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-5-methyl-4-[2-(2,4,6-trifluorophenoxy)propan-2-yl]triazole?
1-(2-chloro-4-fluorophenyl)-5-methyl-4-[2-(2,4,6-trifluorophenoxy)propan-2-yl]triazole has a molecular weight of 399.78 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-5-methyl-4-[2-(2,4,6-trifluorophenoxy)propan-2-yl]triazole is sourced from PubChem (CID 150167024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).