4-(1,3-benzodioxol-5-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-2H-triazole

C19H19N3O5 — CID 66572958

IUPAC4-(1,3-benzodioxol-5-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-2H-triazole
SMILESCOc1cc(Cc2n[nH]nc2-c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C19H19N3O5/c1-23-16-7-11(8-17(24-2)19(16)25-3)6-13-18(21-22-20-13)12-4-5-14-15(9-12)27-10-26-14/h4-5,7-9H,6,10H2,1-3H3,(H,20,21,22)
InChIKeyFCCUDNYPFKCIJR-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.82
Rot. Bonds6

About 4-(1,3-benzodioxol-5-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-2H-triazole

4-(1,3-benzodioxol-5-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-2H-triazole (PubChem CID 66572958) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-2H-triazole.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-2H-triazole
PubChem CID66572958
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name4-(1,3-benzodioxol-5-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-2H-triazole
SMILESCOc1cc(Cc2n[nH]nc2-c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C19H19N3O5/c1-23-16-7-11(8-17(24-2)19(16)25-3)6-13-18(21-22-20-13)12-4-5-14-15(9-12)27-10-26-14/h4-5,7-9H,6,10H2,1-3H3,(H,20,21,22)
InChIKeyFCCUDNYPFKCIJR-UHFFFAOYSA-N
XLogP2.82
TPSA87.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-2H-triazole?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-2H-triazole (CID 66572958) is 4-(1,3-benzodioxol-5-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-2H-triazole.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-2H-triazole?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-2H-triazole is COc1cc(Cc2n[nH]nc2-c2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-2H-triazole?
The InChIKey is FCCUDNYPFKCIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-23-16-7-11(8-17(24-2)19(16)25-3)6-13-18(21-22-20-13)12-4-5-14-15(9-12)27-10-26-14/h4-5,7-9H,6,10H2,1-3H3,(H,20,21,22).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-2H-triazole?
4-(1,3-benzodioxol-5-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-2H-triazole has a molecular weight of 369.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-2H-triazole is sourced from PubChem (CID 66572958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).