4-(chloromethyl)-5-(3-chlorophenyl)-1-(2-methoxyphenyl)triazole

C16H13Cl2N3O — CID 56769704

IUPAC4-(chloromethyl)-5-(3-chlorophenyl)-1-(2-methoxyphenyl)triazole
SMILESCOc1ccccc1-n1nnc(CCl)c1-c1cccc(Cl)c1
InChIInChI=1S/C16H13Cl2N3O/c1-22-15-8-3-2-7-14(15)21-16(13(10-17)19-20-21)11-5-4-6-12(18)9-11/h2-9H,10H2,1H3
InChIKeyVFVUZGLQPVYAPJ-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.34
Rot. Bonds4

About 4-(chloromethyl)-5-(3-chlorophenyl)-1-(2-methoxyphenyl)triazole

4-(chloromethyl)-5-(3-chlorophenyl)-1-(2-methoxyphenyl)triazole (PubChem CID 56769704) has the molecular formula C16H13Cl2N3O and a molecular weight of 334.21 g/mol. Its IUPAC name is 4-(chloromethyl)-5-(3-chlorophenyl)-1-(2-methoxyphenyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-(3-chlorophenyl)-1-(2-methoxyphenyl)triazole
PubChem CID56769704
Molecular FormulaC16H13Cl2N3O
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name4-(chloromethyl)-5-(3-chlorophenyl)-1-(2-methoxyphenyl)triazole
SMILESCOc1ccccc1-n1nnc(CCl)c1-c1cccc(Cl)c1
InChIInChI=1S/C16H13Cl2N3O/c1-22-15-8-3-2-7-14(15)21-16(13(10-17)19-20-21)11-5-4-6-12(18)9-11/h2-9H,10H2,1H3
InChIKeyVFVUZGLQPVYAPJ-UHFFFAOYSA-N
XLogP4.34
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-(3-chlorophenyl)-1-(2-methoxyphenyl)triazole?
The IUPAC name of 4-(chloromethyl)-5-(3-chlorophenyl)-1-(2-methoxyphenyl)triazole (CID 56769704) is 4-(chloromethyl)-5-(3-chlorophenyl)-1-(2-methoxyphenyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-5-(3-chlorophenyl)-1-(2-methoxyphenyl)triazole?
The canonical SMILES for 4-(chloromethyl)-5-(3-chlorophenyl)-1-(2-methoxyphenyl)triazole is COc1ccccc1-n1nnc(CCl)c1-c1cccc(Cl)c1.
What is the InChIKey of 4-(chloromethyl)-5-(3-chlorophenyl)-1-(2-methoxyphenyl)triazole?
The InChIKey is VFVUZGLQPVYAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O/c1-22-15-8-3-2-7-14(15)21-16(13(10-17)19-20-21)11-5-4-6-12(18)9-11/h2-9H,10H2,1H3.
What are the key properties of 4-(chloromethyl)-5-(3-chlorophenyl)-1-(2-methoxyphenyl)triazole?
4-(chloromethyl)-5-(3-chlorophenyl)-1-(2-methoxyphenyl)triazole has a molecular weight of 334.21 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-(3-chlorophenyl)-1-(2-methoxyphenyl)triazole is sourced from PubChem (CID 56769704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).