4-(1-methylimidazol-2-yl)-1-(2-phenylmethoxyethyl)triazole

C15H17N5O — CID 72941234

IUPAC4-(1-methylimidazol-2-yl)-1-(2-phenylmethoxyethyl)triazole
SMILESCn1ccnc1-c1cn(CCOCc2ccccc2)nn1
InChIInChI=1S/C15H17N5O/c1-19-8-7-16-15(19)14-11-20(18-17-14)9-10-21-12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3
InChIKeyNPHJMCCOEMVVCE-UHFFFAOYSA-N
MW283.34 g/mol
LogP1.90
Rot. Bonds6

About 4-(1-methylimidazol-2-yl)-1-(2-phenylmethoxyethyl)triazole

4-(1-methylimidazol-2-yl)-1-(2-phenylmethoxyethyl)triazole (PubChem CID 72941234) has the molecular formula C15H17N5O and a molecular weight of 283.34 g/mol. Its IUPAC name is 4-(1-methylimidazol-2-yl)-1-(2-phenylmethoxyethyl)triazole.

Molecular Properties

Compound Name4-(1-methylimidazol-2-yl)-1-(2-phenylmethoxyethyl)triazole
PubChem CID72941234
Molecular FormulaC15H17N5O
Molecular Weight283.34 g/mol
Exact Mass283.14
IUPAC Name4-(1-methylimidazol-2-yl)-1-(2-phenylmethoxyethyl)triazole
SMILESCn1ccnc1-c1cn(CCOCc2ccccc2)nn1
InChIInChI=1S/C15H17N5O/c1-19-8-7-16-15(19)14-11-20(18-17-14)9-10-21-12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3
InChIKeyNPHJMCCOEMVVCE-UHFFFAOYSA-N
XLogP1.90
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1-methylimidazol-2-yl)-1-(2-phenylmethoxyethyl)triazole?
The IUPAC name of 4-(1-methylimidazol-2-yl)-1-(2-phenylmethoxyethyl)triazole (CID 72941234) is 4-(1-methylimidazol-2-yl)-1-(2-phenylmethoxyethyl)triazole.
What is the SMILES notation for 4-(1-methylimidazol-2-yl)-1-(2-phenylmethoxyethyl)triazole?
The canonical SMILES for 4-(1-methylimidazol-2-yl)-1-(2-phenylmethoxyethyl)triazole is Cn1ccnc1-c1cn(CCOCc2ccccc2)nn1.
What is the InChIKey of 4-(1-methylimidazol-2-yl)-1-(2-phenylmethoxyethyl)triazole?
The InChIKey is NPHJMCCOEMVVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O/c1-19-8-7-16-15(19)14-11-20(18-17-14)9-10-21-12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 4-(1-methylimidazol-2-yl)-1-(2-phenylmethoxyethyl)triazole?
4-(1-methylimidazol-2-yl)-1-(2-phenylmethoxyethyl)triazole has a molecular weight of 283.34 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylimidazol-2-yl)-1-(2-phenylmethoxyethyl)triazole is sourced from PubChem (CID 72941234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).