5-[(3-chlorophenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole

C18H16Cl3N3O — CID 141189707

IUPAC5-[(3-chlorophenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole
SMILESCC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1cccc(Cl)c1
InChIInChI=1S/C18H16Cl3N3O/c1-11(2)17-16(10-25-13-6-3-5-12(19)9-13)24(23-22-17)18-14(20)7-4-8-15(18)21/h3-9,11H,10H2,1-2H3
InChIKeyNTLYTRSGUHAEGM-UHFFFAOYSA-N
MW396.71 g/mol
LogP5.93
Rot. Bonds5

About 5-[(3-chlorophenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole

5-[(3-chlorophenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole (PubChem CID 141189707) has the molecular formula C18H16Cl3N3O and a molecular weight of 396.71 g/mol. Its IUPAC name is 5-[(3-chlorophenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole.

Molecular Properties

Compound Name5-[(3-chlorophenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole
PubChem CID141189707
Molecular FormulaC18H16Cl3N3O
Molecular Weight396.71 g/mol
Exact Mass395.04
IUPAC Name5-[(3-chlorophenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole
SMILESCC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1cccc(Cl)c1
InChIInChI=1S/C18H16Cl3N3O/c1-11(2)17-16(10-25-13-6-3-5-12(19)9-13)24(23-22-17)18-14(20)7-4-8-15(18)21/h3-9,11H,10H2,1-2H3
InChIKeyNTLYTRSGUHAEGM-UHFFFAOYSA-N
XLogP5.93
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.71
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol
CID 66704171
1-(2,6-dichlorophenyl)-5-[(4-iodophenoxy)methyl]-4-propan-2-yltriazole
CID 66704314
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
CID 24862820
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid;methane
CID 68530192
4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-ethyl-methyl-λ4-sulfanyl]benzoic acid
CID 66704243
2-butoxy-4-[[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
CID 68536383
6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
CID 68535036
1-(2,6-dichlorophenyl)-5-methoxy-4-propan-2-yltriazole
CID 174675272
2-[(3-chlorophenoxy)methyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile
CID 82434280
5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazole
CID 67527777
[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanol
CID 67529131
3-[(3-chlorophenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 113301405

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole?
The IUPAC name of 5-[(3-chlorophenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole (CID 141189707) is 5-[(3-chlorophenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole.
What is the SMILES notation for 5-[(3-chlorophenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole?
The canonical SMILES for 5-[(3-chlorophenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole is CC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1cccc(Cl)c1.
What is the InChIKey of 5-[(3-chlorophenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole?
The InChIKey is NTLYTRSGUHAEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3N3O/c1-11(2)17-16(10-25-13-6-3-5-12(19)9-13)24(23-22-17)18-14(20)7-4-8-15(18)21/h3-9,11H,10H2,1-2H3.
What are the key properties of 5-[(3-chlorophenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole?
5-[(3-chlorophenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole has a molecular weight of 396.71 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole is sourced from PubChem (CID 141189707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).