4-phenyl-3-(propoxymethyl)-1,2,4-triazole

C12H15N3O — CID 107944041

IUPAC4-phenyl-3-(propoxymethyl)-1,2,4-triazole
SMILESCCCOCc1nncn1-c1ccccc1
InChIInChI=1S/C12H15N3O/c1-2-8-16-9-12-14-13-10-15(12)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3
InChIKeySAKSMTCERMZZPK-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.19
Rot. Bonds5

About 4-phenyl-3-(propoxymethyl)-1,2,4-triazole

4-phenyl-3-(propoxymethyl)-1,2,4-triazole (PubChem CID 107944041) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-phenyl-3-(propoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-phenyl-3-(propoxymethyl)-1,2,4-triazole
PubChem CID107944041
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name4-phenyl-3-(propoxymethyl)-1,2,4-triazole
SMILESCCCOCc1nncn1-c1ccccc1
InChIInChI=1S/C12H15N3O/c1-2-8-16-9-12-14-13-10-15(12)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3
InChIKeySAKSMTCERMZZPK-UHFFFAOYSA-N
XLogP2.19
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenyl-3-(propoxymethyl)-1,2,4-triazole?
The IUPAC name of 4-phenyl-3-(propoxymethyl)-1,2,4-triazole (CID 107944041) is 4-phenyl-3-(propoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 4-phenyl-3-(propoxymethyl)-1,2,4-triazole?
The canonical SMILES for 4-phenyl-3-(propoxymethyl)-1,2,4-triazole is CCCOCc1nncn1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-(propoxymethyl)-1,2,4-triazole?
The InChIKey is SAKSMTCERMZZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-2-8-16-9-12-14-13-10-15(12)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3.
What are the key properties of 4-phenyl-3-(propoxymethyl)-1,2,4-triazole?
4-phenyl-3-(propoxymethyl)-1,2,4-triazole has a molecular weight of 217.27 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(propoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 107944041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).