4-(chloromethyl)-5-ethyl-1-(2-methoxyphenyl)triazole

C12H14ClN3O — CID 56769536

IUPAC4-(chloromethyl)-5-ethyl-1-(2-methoxyphenyl)triazole
SMILESCCc1c(CCl)nnn1-c1ccccc1OC
InChIInChI=1S/C12H14ClN3O/c1-3-10-9(8-13)14-15-16(10)11-6-4-5-7-12(11)17-2/h4-7H,3,8H2,1-2H3
InChIKeySAWNMOYHWMRWBS-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.58
Rot. Bonds4

About 4-(chloromethyl)-5-ethyl-1-(2-methoxyphenyl)triazole

4-(chloromethyl)-5-ethyl-1-(2-methoxyphenyl)triazole (PubChem CID 56769536) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-(chloromethyl)-5-ethyl-1-(2-methoxyphenyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-ethyl-1-(2-methoxyphenyl)triazole
PubChem CID56769536
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name4-(chloromethyl)-5-ethyl-1-(2-methoxyphenyl)triazole
SMILESCCc1c(CCl)nnn1-c1ccccc1OC
InChIInChI=1S/C12H14ClN3O/c1-3-10-9(8-13)14-15-16(10)11-6-4-5-7-12(11)17-2/h4-7H,3,8H2,1-2H3
InChIKeySAWNMOYHWMRWBS-UHFFFAOYSA-N
XLogP2.58
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.58
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-ethyl-1-(2-methoxyphenyl)triazole?
The IUPAC name of 4-(chloromethyl)-5-ethyl-1-(2-methoxyphenyl)triazole (CID 56769536) is 4-(chloromethyl)-5-ethyl-1-(2-methoxyphenyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-5-ethyl-1-(2-methoxyphenyl)triazole?
The canonical SMILES for 4-(chloromethyl)-5-ethyl-1-(2-methoxyphenyl)triazole is CCc1c(CCl)nnn1-c1ccccc1OC.
What is the InChIKey of 4-(chloromethyl)-5-ethyl-1-(2-methoxyphenyl)triazole?
The InChIKey is SAWNMOYHWMRWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-3-10-9(8-13)14-15-16(10)11-6-4-5-7-12(11)17-2/h4-7H,3,8H2,1-2H3.
What are the key properties of 4-(chloromethyl)-5-ethyl-1-(2-methoxyphenyl)triazole?
4-(chloromethyl)-5-ethyl-1-(2-methoxyphenyl)triazole has a molecular weight of 251.72 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-ethyl-1-(2-methoxyphenyl)triazole is sourced from PubChem (CID 56769536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).