4-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2H-triazole

C17H15N3O4 — CID 73334659

IUPAC4-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2H-triazole
SMILESCOc1ccc(-c2n[nH]nc2-c2cc(OC)c3c(c2)OCO3)cc1
InChIInChI=1S/C17H15N3O4/c1-21-12-5-3-10(4-6-12)15-16(19-20-18-15)11-7-13(22-2)17-14(8-11)23-9-24-17/h3-8H,9H2,1-2H3,(H,18,19,20)
InChIKeyDOZOVRQLBANESF-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.88
Rot. Bonds4

About 4-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2H-triazole

4-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2H-triazole (PubChem CID 73334659) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 4-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2H-triazole.

Molecular Properties

Compound Name4-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2H-triazole
PubChem CID73334659
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name4-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2H-triazole
SMILESCOc1ccc(-c2n[nH]nc2-c2cc(OC)c3c(c2)OCO3)cc1
InChIInChI=1S/C17H15N3O4/c1-21-12-5-3-10(4-6-12)15-16(19-20-18-15)11-7-13(22-2)17-14(8-11)23-9-24-17/h3-8H,9H2,1-2H3,(H,18,19,20)
InChIKeyDOZOVRQLBANESF-UHFFFAOYSA-N
XLogP2.88
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2H-triazole?
The IUPAC name of 4-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2H-triazole (CID 73334659) is 4-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2H-triazole.
What is the SMILES notation for 4-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2H-triazole?
The canonical SMILES for 4-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2H-triazole is COc1ccc(-c2n[nH]nc2-c2cc(OC)c3c(c2)OCO3)cc1.
What is the InChIKey of 4-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2H-triazole?
The InChIKey is DOZOVRQLBANESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-21-12-5-3-10(4-6-12)15-16(19-20-18-15)11-7-13(22-2)17-14(8-11)23-9-24-17/h3-8H,9H2,1-2H3,(H,18,19,20).
What are the key properties of 4-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2H-triazole?
4-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2H-triazole has a molecular weight of 325.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2H-triazole is sourced from PubChem (CID 73334659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).