4-(3-chloro-2-methylphenyl)-1-(2-methoxyethoxymethyl)triazole

C13H16ClN3O2 — CID 167966020

IUPAC4-(3-chloro-2-methylphenyl)-1-(2-methoxyethoxymethyl)triazole
SMILESCOCCOCn1cc(-c2cccc(Cl)c2C)nn1
InChIInChI=1S/C13H16ClN3O2/c1-10-11(4-3-5-12(10)14)13-8-17(16-15-13)9-19-7-6-18-2/h3-5,8H,6-7,9H2,1-2H3
InChIKeyIRUOMZWMBGBLBD-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.53
Rot. Bonds6

About 4-(3-chloro-2-methylphenyl)-1-(2-methoxyethoxymethyl)triazole

4-(3-chloro-2-methylphenyl)-1-(2-methoxyethoxymethyl)triazole (PubChem CID 167966020) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 4-(3-chloro-2-methylphenyl)-1-(2-methoxyethoxymethyl)triazole.

Molecular Properties

Compound Name4-(3-chloro-2-methylphenyl)-1-(2-methoxyethoxymethyl)triazole
PubChem CID167966020
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name4-(3-chloro-2-methylphenyl)-1-(2-methoxyethoxymethyl)triazole
SMILESCOCCOCn1cc(-c2cccc(Cl)c2C)nn1
InChIInChI=1S/C13H16ClN3O2/c1-10-11(4-3-5-12(10)14)13-8-17(16-15-13)9-19-7-6-18-2/h3-5,8H,6-7,9H2,1-2H3
InChIKeyIRUOMZWMBGBLBD-UHFFFAOYSA-N
XLogP2.53
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylphenyl)-1-(2-methoxyethoxymethyl)triazole?
The IUPAC name of 4-(3-chloro-2-methylphenyl)-1-(2-methoxyethoxymethyl)triazole (CID 167966020) is 4-(3-chloro-2-methylphenyl)-1-(2-methoxyethoxymethyl)triazole.
What is the SMILES notation for 4-(3-chloro-2-methylphenyl)-1-(2-methoxyethoxymethyl)triazole?
The canonical SMILES for 4-(3-chloro-2-methylphenyl)-1-(2-methoxyethoxymethyl)triazole is COCCOCn1cc(-c2cccc(Cl)c2C)nn1.
What is the InChIKey of 4-(3-chloro-2-methylphenyl)-1-(2-methoxyethoxymethyl)triazole?
The InChIKey is IRUOMZWMBGBLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-10-11(4-3-5-12(10)14)13-8-17(16-15-13)9-19-7-6-18-2/h3-5,8H,6-7,9H2,1-2H3.
What are the key properties of 4-(3-chloro-2-methylphenyl)-1-(2-methoxyethoxymethyl)triazole?
4-(3-chloro-2-methylphenyl)-1-(2-methoxyethoxymethyl)triazole has a molecular weight of 281.74 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylphenyl)-1-(2-methoxyethoxymethyl)triazole is sourced from PubChem (CID 167966020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).