4-(chloromethyl)-1-(3-methoxyphenyl)-5-(4-methoxyphenyl)triazole

C17H16ClN3O2 — CID 56769684

IUPAC4-(chloromethyl)-1-(3-methoxyphenyl)-5-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2c(CCl)nnn2-c2cccc(OC)c2)cc1
InChIInChI=1S/C17H16ClN3O2/c1-22-14-8-6-12(7-9-14)17-16(11-18)19-20-21(17)13-4-3-5-15(10-13)23-2/h3-10H,11H2,1-2H3
InChIKeyRBNKLJXWUCEJCA-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.69
Rot. Bonds5

About 4-(chloromethyl)-1-(3-methoxyphenyl)-5-(4-methoxyphenyl)triazole

4-(chloromethyl)-1-(3-methoxyphenyl)-5-(4-methoxyphenyl)triazole (PubChem CID 56769684) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(3-methoxyphenyl)-5-(4-methoxyphenyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(3-methoxyphenyl)-5-(4-methoxyphenyl)triazole
PubChem CID56769684
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name4-(chloromethyl)-1-(3-methoxyphenyl)-5-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2c(CCl)nnn2-c2cccc(OC)c2)cc1
InChIInChI=1S/C17H16ClN3O2/c1-22-14-8-6-12(7-9-14)17-16(11-18)19-20-21(17)13-4-3-5-15(10-13)23-2/h3-10H,11H2,1-2H3
InChIKeyRBNKLJXWUCEJCA-UHFFFAOYSA-N
XLogP3.69
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[1-(3-methoxyphenyl)-5-(4-methylphenyl)triazol-4-yl]methanol
CID 56769452
[5-(4-methoxyphenyl)-1-(3-methylphenyl)triazol-4-yl]methanol
CID 56769366
[5-(3-chlorophenyl)-1-(3-methoxyphenyl)triazol-4-yl]methanamine
CID 94937736
4-(chloromethyl)-1,5-bis(3-methylphenyl)triazole
CID 56769786
1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94939920
[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanamine
CID 28911796
4-[4-(aminomethyl)-5-(4-methoxyphenyl)triazol-1-yl]phenol
CID 82194969
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)triazol-4-yl]methanol
CID 56769361
4-(chloromethyl)-5-(4-chlorophenyl)-1-(4-methylphenyl)triazole
CID 56769724
[1-(3-methoxyphenyl)-5-(phenoxymethyl)triazol-4-yl]methanol
CID 94937701
4-(chloromethyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)triazole
CID 56769745
4-(chloromethyl)-5-(3-chlorophenyl)-1-(2-methoxyphenyl)triazole
CID 56769704

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(3-methoxyphenyl)-5-(4-methoxyphenyl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(3-methoxyphenyl)-5-(4-methoxyphenyl)triazole (CID 56769684) is 4-(chloromethyl)-1-(3-methoxyphenyl)-5-(4-methoxyphenyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(3-methoxyphenyl)-5-(4-methoxyphenyl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(3-methoxyphenyl)-5-(4-methoxyphenyl)triazole is COc1ccc(-c2c(CCl)nnn2-c2cccc(OC)c2)cc1.
What is the InChIKey of 4-(chloromethyl)-1-(3-methoxyphenyl)-5-(4-methoxyphenyl)triazole?
The InChIKey is RBNKLJXWUCEJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-22-14-8-6-12(7-9-14)17-16(11-18)19-20-21(17)13-4-3-5-15(10-13)23-2/h3-10H,11H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-(3-methoxyphenyl)-5-(4-methoxyphenyl)triazole?
4-(chloromethyl)-1-(3-methoxyphenyl)-5-(4-methoxyphenyl)triazole has a molecular weight of 329.79 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(3-methoxyphenyl)-5-(4-methoxyphenyl)triazole is sourced from PubChem (CID 56769684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).