1-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole

C17H15N3O4 — CID 73334561

IUPAC1-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2cnnn2-c2cc(OC)c3c(c2)OCO3)cc1
InChIInChI=1S/C17H15N3O4/c1-21-13-5-3-11(4-6-13)14-9-18-19-20(14)12-7-15(22-2)17-16(8-12)23-10-24-17/h3-9H,10H2,1-2H3
InChIKeyFXJWTEDHYUZWTB-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.68
Rot. Bonds4

About 1-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole

1-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole (PubChem CID 73334561) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 1-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole.

Molecular Properties

Compound Name1-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole
PubChem CID73334561
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name1-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2cnnn2-c2cc(OC)c3c(c2)OCO3)cc1
InChIInChI=1S/C17H15N3O4/c1-21-13-5-3-11(4-6-13)14-9-18-19-20(14)12-7-15(22-2)17-16(8-12)23-10-24-17/h3-9H,10H2,1-2H3
InChIKeyFXJWTEDHYUZWTB-UHFFFAOYSA-N
XLogP2.68
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole?
The IUPAC name of 1-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole (CID 73334561) is 1-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole.
What is the SMILES notation for 1-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole?
The canonical SMILES for 1-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole is COc1ccc(-c2cnnn2-c2cc(OC)c3c(c2)OCO3)cc1.
What is the InChIKey of 1-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole?
The InChIKey is FXJWTEDHYUZWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-21-13-5-3-11(4-6-13)14-9-18-19-20(14)12-7-15(22-2)17-16(8-12)23-10-24-17/h3-9H,10H2,1-2H3.
What are the key properties of 1-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole?
1-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole has a molecular weight of 325.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)triazole is sourced from PubChem (CID 73334561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).