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

C18H17N3O5 — CID 118418033

IUPAC4-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole
SMILESCOc1cc(-c2n[nH]nc2-c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C18H17N3O5/c1-22-14-7-11(8-15(23-2)18(14)24-3)17-16(19-21-20-17)10-4-5-12-13(6-10)26-9-25-12/h4-8H,9H2,1-3H3,(H,19,20,21)
InChIKeyQSNBBKGBXARLEA-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.89
Rot. Bonds5

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

4-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole (PubChem CID 118418033) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole
PubChem CID118418033
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name4-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole
SMILESCOc1cc(-c2n[nH]nc2-c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C18H17N3O5/c1-22-14-7-11(8-15(23-2)18(14)24-3)17-16(19-21-20-17)10-4-5-12-13(6-10)26-9-25-12/h4-8H,9H2,1-3H3,(H,19,20,21)
InChIKeyQSNBBKGBXARLEA-UHFFFAOYSA-N
XLogP2.89
TPSA87.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1H-1,2,3-triazole
CID 73334659
4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1H-1,2,3-triazole
CID 59430402
3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1H-pyrazol-5-amine
CID 51138383
4-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1H-pyrazol-5-amine
CID 51138521
2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenol
CID 59430376
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole
CID 59430385
4-(3,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2H-triazole
CID 91938086
4-(Benzo[b]thiophen-2-yl)-5-(3,4,5-trimethoxyphenyl)-2H-1,2,3-triazole
CID 118417870
3-(4-Methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazole
CID 11233165
5-(4-Methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiadiazole
CID 16721103
5-(1,3-Benzodioxol-5-yl)-4-(3,4,5-trimethoxyphenyl)thiadiazole
CID 44431223
5-(3,4-Dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiadiazole
CID 44431224

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole (CID 118418033) is 4-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole is COc1cc(-c2n[nH]nc2-c2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole?
The InChIKey is QSNBBKGBXARLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-22-14-7-11(8-15(23-2)18(14)24-3)17-16(19-21-20-17)10-4-5-12-13(6-10)26-9-25-12/h4-8H,9H2,1-3H3,(H,19,20,21).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole?
4-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole has a molecular weight of 355.35 g/mol, XLogP of 2.89, 5 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)-2H-triazole is sourced from PubChem (CID 118418033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).