5-(ethoxymethyl)-1-[(3-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole

C16H20N6O — CID 72893683

IUPAC5-(ethoxymethyl)-1-[(3-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
SMILESCCOCc1nc(Cn2cncn2)nn1Cc1cccc(C)c1
InChIInChI=1S/C16H20N6O/c1-3-23-10-16-19-15(9-21-12-17-11-18-21)20-22(16)8-14-6-4-5-13(2)7-14/h4-7,11-12H,3,8-10H2,1-2H3
InChIKeyANOXFELJKBOCDK-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.81
Rot. Bonds7

About 5-(ethoxymethyl)-1-[(3-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole

5-(ethoxymethyl)-1-[(3-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole (PubChem CID 72893683) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 5-(ethoxymethyl)-1-[(3-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(ethoxymethyl)-1-[(3-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
PubChem CID72893683
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name5-(ethoxymethyl)-1-[(3-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
SMILESCCOCc1nc(Cn2cncn2)nn1Cc1cccc(C)c1
InChIInChI=1S/C16H20N6O/c1-3-23-10-16-19-15(9-21-12-17-11-18-21)20-22(16)8-14-6-4-5-13(2)7-14/h4-7,11-12H,3,8-10H2,1-2H3
InChIKeyANOXFELJKBOCDK-UHFFFAOYSA-N
XLogP1.81
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(ethoxymethyl)-1-[(3-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 5-(ethoxymethyl)-1-[(3-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole (CID 72893683) is 5-(ethoxymethyl)-1-[(3-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 5-(ethoxymethyl)-1-[(3-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 5-(ethoxymethyl)-1-[(3-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole is CCOCc1nc(Cn2cncn2)nn1Cc1cccc(C)c1.
What is the InChIKey of 5-(ethoxymethyl)-1-[(3-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole?
The InChIKey is ANOXFELJKBOCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-3-23-10-16-19-15(9-21-12-17-11-18-21)20-22(16)8-14-6-4-5-13(2)7-14/h4-7,11-12H,3,8-10H2,1-2H3.
What are the key properties of 5-(ethoxymethyl)-1-[(3-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole?
5-(ethoxymethyl)-1-[(3-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole has a molecular weight of 312.38 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxymethyl)-1-[(3-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 72893683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).