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

C19H19Cl2N3O — CID 141189711

IUPAC1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole
SMILESCc1cccc(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C19H19Cl2N3O/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
InChIKeyDTIVKKVWTDABKM-UHFFFAOYSA-N
MW376.29 g/mol
LogP5.58
Rot. Bonds5

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

1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole (PubChem CID 141189711) has the molecular formula C19H19Cl2N3O and a molecular weight of 376.29 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole
PubChem CID141189711
Molecular FormulaC19H19Cl2N3O
Molecular Weight376.29 g/mol
Exact Mass375.09
IUPAC Name1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole
SMILESCc1cccc(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C19H19Cl2N3O/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
InChIKeyDTIVKKVWTDABKM-UHFFFAOYSA-N
XLogP5.58
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.29
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 145979046
CID 145979046
CID 164617329
CID 164617329
CID 66704139
CID 66704139
CID 141189697
CID 141189697
CID 141189702
CID 141189702
CID 150167024
CID 150167024
CID 177125084
CID 177125084
CID 66704054
CID 66704054
CID 66704069
CID 66704069
CID 66704085
CID 66704085
CID 66704171
CID 66704171
CID 66704176
CID 66704176

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole (CID 141189711) is 1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole is Cc1cccc(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)c1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole?
The InChIKey is DTIVKKVWTDABKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O/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-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole?
1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole has a molecular weight of 376.29 g/mol, XLogP of 5.58, 5 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-propan-2-yltriazole is sourced from PubChem (CID 141189711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).