4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole

C19H19N3O5 — CID 59430385

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole
SMILESCOc1cc(-c2n[nH]nc2-c2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C19H19N3O5/c1-23-15-9-12(10-16(24-2)19(15)25-3)18-17(20-22-21-18)11-4-5-13-14(8-11)27-7-6-26-13/h4-5,8-10H,6-7H2,1-3H3,(H,20,21,22)
InChIKeyPMKMQVFQXFSHII-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.94
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole (PubChem CID 59430385) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole
PubChem CID59430385
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole
SMILESCOc1cc(-c2n[nH]nc2-c2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C19H19N3O5/c1-23-15-9-12(10-16(24-2)19(15)25-3)18-17(20-22-21-18)11-4-5-13-14(8-11)27-7-6-26-13/h4-5,8-10H,6-7H2,1-3H3,(H,20,21,22)
InChIKeyPMKMQVFQXFSHII-UHFFFAOYSA-N
XLogP2.94
TPSA87.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.94
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
4-(4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-5-methyl-1H-pyrazol-3-yl)benzene-1,3-diol
CID 767613
5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
CID 11209992
3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)-1H-pyrazol-5-amine
CID 72193490
5-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
CID 11710445
2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenol
CID 59430376
4-(3,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2H-triazole
CID 91938086
4-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole
CID 118418033
3-(3-Bromo-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole
CID 118716481
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

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole (CID 59430385) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole is COc1cc(-c2n[nH]nc2-c2ccc3c(c2)OCCO3)cc(OC)c1OC.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole?
The InChIKey is PMKMQVFQXFSHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-23-15-9-12(10-16(24-2)19(15)25-3)18-17(20-22-21-18)11-4-5-13-14(8-11)27-7-6-26-13/h4-5,8-10H,6-7H2,1-3H3,(H,20,21,22).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole has a molecular weight of 369.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole is sourced from PubChem (CID 59430385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).