1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-(trifluoromethyl)triazole

C17H12Cl2F3N3O — CID 141189697

IUPAC1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-(trifluoromethyl)triazole
SMILESCc1cccc(OCc2c(C(F)(F)F)nnn2-c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C17H12Cl2F3N3O/c1-10-4-2-5-11(8-10)26-9-14-16(17(20,21)22)23-24-25(14)15-12(18)6-3-7-13(15)19/h2-8H,9H2,1H3
InChIKeyVCPNVQLSOLVWQH-UHFFFAOYSA-N
MW402.20 g/mol
LogP5.48
Rot. Bonds4

About 1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-(trifluoromethyl)triazole

1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-(trifluoromethyl)triazole (PubChem CID 141189697) has the molecular formula C17H12Cl2F3N3O and a molecular weight of 402.20 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-(trifluoromethyl)triazole
PubChem CID141189697
Molecular FormulaC17H12Cl2F3N3O
Molecular Weight402.20 g/mol
Exact Mass401.03
IUPAC Name1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-(trifluoromethyl)triazole
SMILESCc1cccc(OCc2c(C(F)(F)F)nnn2-c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C17H12Cl2F3N3O/c1-10-4-2-5-11(8-10)26-9-14-16(17(20,21)22)23-24-25(14)15-12(18)6-3-7-13(15)19/h2-8H,9H2,1H3
InChIKeyVCPNVQLSOLVWQH-UHFFFAOYSA-N
XLogP5.48
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.20
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-Dichlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 59240406
1-[4-[[3-(2-Chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol
CID 66704139
1-(2,6-Dichlorophenyl)-5-[[4-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 71094388
1-(2,6-Dichlorophenyl)-5-[[4-(4-methylcyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 71094447
1-(2,6-Dichlorophenyl)-5-[[4-(3-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 89267904
1-(2-Chloro-6-fluorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole
CID 141189702
1-(2,6-Dichlorophenyl)-5-[[4-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 143695159
1-(2,6-Dichlorophenyl)-5-[[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 143695540
1-(2-Chloro-4-fluorophenyl)-5-methyl-4-[2-(2,4,6-trifluorophenoxy)propan-2-yl]triazole
CID 150167024
5-[(4-Chlorophenoxy)methyl]-1-[4-(difluoromethyl)phenyl]-4-methyltriazole
CID 177125084
1-(2,6-Dichlorophenyl)-5-[[4-(5-fluorocyclohexa-1,3-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 162584741
1-{4-[3-(2,6-dichloro-phenyl)-5-isopropyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methyl-phenyl}-ethanone
CID 66704054

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-(trifluoromethyl)triazole?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-(trifluoromethyl)triazole (CID 141189697) is 1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-(trifluoromethyl)triazole.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-(trifluoromethyl)triazole?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-(trifluoromethyl)triazole is Cc1cccc(OCc2c(C(F)(F)F)nnn2-c2c(Cl)cccc2Cl)c1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-(trifluoromethyl)triazole?
The InChIKey is VCPNVQLSOLVWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3N3O/c1-10-4-2-5-11(8-10)26-9-14-16(17(20,21)22)23-24-25(14)15-12(18)6-3-7-13(15)19/h2-8H,9H2,1H3.
What are the key properties of 1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-(trifluoromethyl)triazole?
1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-(trifluoromethyl)triazole has a molecular weight of 402.20 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-(trifluoromethyl)triazole is sourced from PubChem (CID 141189697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).