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

C19H17Cl2N3O — CID 141189699

IUPAC4-cyclopropyl-1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]triazole
SMILESCc1cccc(OCc2c(C3CC3)nnn2-c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C19H17Cl2N3O/c1-12-4-2-5-14(10-12)25-11-17-18(13-8-9-13)22-23-24(17)19-15(20)6-3-7-16(19)21/h2-7,10,13H,8-9,11H2,1H3
InChIKeyHENWXSIAYYKQDG-UHFFFAOYSA-N
MW374.27 g/mol
LogP5.34
Rot. Bonds5

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

4-cyclopropyl-1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]triazole (PubChem CID 141189699) has the molecular formula C19H17Cl2N3O and a molecular weight of 374.27 g/mol. Its IUPAC name is 4-cyclopropyl-1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]triazole.

Molecular Properties

Compound Name4-cyclopropyl-1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]triazole
PubChem CID141189699
Molecular FormulaC19H17Cl2N3O
Molecular Weight374.27 g/mol
Exact Mass373.07
IUPAC Name4-cyclopropyl-1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]triazole
SMILESCc1cccc(OCc2c(C3CC3)nnn2-c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C19H17Cl2N3O/c1-12-4-2-5-14(10-12)25-11-17-18(13-8-9-13)22-23-24(17)19-15(20)6-3-7-16(19)21/h2-7,10,13H,8-9,11H2,1H3
InChIKeyHENWXSIAYYKQDG-UHFFFAOYSA-N
XLogP5.34
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.27
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]triazole?
The IUPAC name of 4-cyclopropyl-1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]triazole (CID 141189699) is 4-cyclopropyl-1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]triazole.
What is the SMILES notation for 4-cyclopropyl-1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]triazole?
The canonical SMILES for 4-cyclopropyl-1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]triazole is Cc1cccc(OCc2c(C3CC3)nnn2-c2c(Cl)cccc2Cl)c1.
What is the InChIKey of 4-cyclopropyl-1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]triazole?
The InChIKey is HENWXSIAYYKQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O/c1-12-4-2-5-14(10-12)25-11-17-18(13-8-9-13)22-23-24(17)19-15(20)6-3-7-16(19)21/h2-7,10,13H,8-9,11H2,1H3.
What are the key properties of 4-cyclopropyl-1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]triazole?
4-cyclopropyl-1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]triazole has a molecular weight of 374.27 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-1-(2,6-dichlorophenyl)-5-[(3-methylphenoxy)methyl]triazole is sourced from PubChem (CID 141189699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).