1-(2,6-dichlorophenyl)-5-methoxy-4-propan-2-yltriazole

C12H13Cl2N3O — CID 174675272

IUPAC1-(2,6-dichlorophenyl)-5-methoxy-4-propan-2-yltriazole
SMILESCOc1c(C(C)C)nnn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl2N3O/c1-7(2)10-12(18-3)17(16-15-10)11-8(13)5-4-6-9(11)14/h4-7H,1-3H3
InChIKeyXSMILCOFLBQJKM-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.71
Rot. Bonds3

About 1-(2,6-dichlorophenyl)-5-methoxy-4-propan-2-yltriazole

1-(2,6-dichlorophenyl)-5-methoxy-4-propan-2-yltriazole (PubChem CID 174675272) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-methoxy-4-propan-2-yltriazole.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-methoxy-4-propan-2-yltriazole
PubChem CID174675272
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name1-(2,6-dichlorophenyl)-5-methoxy-4-propan-2-yltriazole
SMILESCOc1c(C(C)C)nnn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl2N3O/c1-7(2)10-12(18-3)17(16-15-10)11-8(13)5-4-6-9(11)14/h4-7H,1-3H3
InChIKeyXSMILCOFLBQJKM-UHFFFAOYSA-N
XLogP3.71
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-chlorophenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole
CID 141189707
1-(2,6-dichlorophenyl)-5-[(4-iodophenoxy)methyl]-4-propan-2-yltriazole
CID 66704314
1-(2,6-dichlorophenyl)-5-methoxy-1,2,4-triazole
CID 54246679
1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol
CID 66704171
1-[1-(2,3-dichlorophenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671311
1-(2,6-dichlorophenyl)-4-isocyano-3-propan-2-ylpyrazol-5-amine
CID 20736281
1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671235
3-(4-chlorophenyl)-5-propan-2-yltriazol-4-amine
CID 105498545
(5-methoxy-1-phenyl-3-propan-2-ylpyrazol-4-yl)methanol
CID 117123429
3-chloro-4-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole
CID 65499865
N-[[3-(2,6-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451689
2-azido-1,3-dichlorobenzene;[1-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methanol;4-methylpent-2-yn-1-ol;hydrofluoride
CID 159094440

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-5-methoxy-4-propan-2-yltriazole?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-methoxy-4-propan-2-yltriazole (CID 174675272) is 1-(2,6-dichlorophenyl)-5-methoxy-4-propan-2-yltriazole.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-methoxy-4-propan-2-yltriazole?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-methoxy-4-propan-2-yltriazole is COc1c(C(C)C)nnn1-c1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-methoxy-4-propan-2-yltriazole?
The InChIKey is XSMILCOFLBQJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c1-7(2)10-12(18-3)17(16-15-10)11-8(13)5-4-6-9(11)14/h4-7H,1-3H3.
What are the key properties of 1-(2,6-dichlorophenyl)-5-methoxy-4-propan-2-yltriazole?
1-(2,6-dichlorophenyl)-5-methoxy-4-propan-2-yltriazole has a molecular weight of 286.16 g/mol, XLogP of 3.71, 3 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-methoxy-4-propan-2-yltriazole is sourced from PubChem (CID 174675272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).