4-(1-chloroethyl)-1-[(2,5-dimethoxyphenyl)methyl]triazole

C13H16ClN3O2 — CID 81449512

IUPAC4-(1-chloroethyl)-1-[(2,5-dimethoxyphenyl)methyl]triazole
SMILESCOc1ccc(OC)c(Cn2cc(C(C)Cl)nn2)c1
InChIInChI=1S/C13H16ClN3O2/c1-9(14)12-8-17(16-15-12)7-10-6-11(18-2)4-5-13(10)19-3/h4-6,8-9H,7H2,1-3H3
InChIKeyLMFWHGCVBAVHHV-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.64
Rot. Bonds5

About 4-(1-chloroethyl)-1-[(2,5-dimethoxyphenyl)methyl]triazole

4-(1-chloroethyl)-1-[(2,5-dimethoxyphenyl)methyl]triazole (PubChem CID 81449512) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-[(2,5-dimethoxyphenyl)methyl]triazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-[(2,5-dimethoxyphenyl)methyl]triazole
PubChem CID81449512
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name4-(1-chloroethyl)-1-[(2,5-dimethoxyphenyl)methyl]triazole
SMILESCOc1ccc(OC)c(Cn2cc(C(C)Cl)nn2)c1
InChIInChI=1S/C13H16ClN3O2/c1-9(14)12-8-17(16-15-12)7-10-6-11(18-2)4-5-13(10)19-3/h4-6,8-9H,7H2,1-3H3
InChIKeyLMFWHGCVBAVHHV-UHFFFAOYSA-N
XLogP2.64
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1-chloroethyl)-1-[(2,5-dimethoxyphenyl)methyl]triazole?
The IUPAC name of 4-(1-chloroethyl)-1-[(2,5-dimethoxyphenyl)methyl]triazole (CID 81449512) is 4-(1-chloroethyl)-1-[(2,5-dimethoxyphenyl)methyl]triazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-[(2,5-dimethoxyphenyl)methyl]triazole?
The canonical SMILES for 4-(1-chloroethyl)-1-[(2,5-dimethoxyphenyl)methyl]triazole is COc1ccc(OC)c(Cn2cc(C(C)Cl)nn2)c1.
What is the InChIKey of 4-(1-chloroethyl)-1-[(2,5-dimethoxyphenyl)methyl]triazole?
The InChIKey is LMFWHGCVBAVHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-9(14)12-8-17(16-15-12)7-10-6-11(18-2)4-5-13(10)19-3/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 4-(1-chloroethyl)-1-[(2,5-dimethoxyphenyl)methyl]triazole?
4-(1-chloroethyl)-1-[(2,5-dimethoxyphenyl)methyl]triazole has a molecular weight of 281.74 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-[(2,5-dimethoxyphenyl)methyl]triazole is sourced from PubChem (CID 81449512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).