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

C18H17N3O4 — CID 72892764

IUPAC5-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenoxy)methyl]-1-methyl-1,2,4-triazole
SMILESCOc1cccc(OCc2nc(-c3ccc4c(c3)OCO4)n(C)n2)c1
InChIInChI=1S/C18H17N3O4/c1-21-18(12-6-7-15-16(8-12)25-11-24-15)19-17(20-21)10-23-14-5-3-4-13(9-14)22-2/h3-9H,10-11H2,1-2H3
InChIKeySFALGPQXBSJQNM-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.80
Rot. Bonds5

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

5-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenoxy)methyl]-1-methyl-1,2,4-triazole (PubChem CID 72892764) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenoxy)methyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenoxy)methyl]-1-methyl-1,2,4-triazole
PubChem CID72892764
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenoxy)methyl]-1-methyl-1,2,4-triazole
SMILESCOc1cccc(OCc2nc(-c3ccc4c(c3)OCO4)n(C)n2)c1
InChIInChI=1S/C18H17N3O4/c1-21-18(12-6-7-15-16(8-12)25-11-24-15)19-17(20-21)10-23-14-5-3-4-13(9-14)22-2/h3-9H,10-11H2,1-2H3
InChIKeySFALGPQXBSJQNM-UHFFFAOYSA-N
XLogP2.80
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(3-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82472128
[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 42730068
[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 42730154
3-[3-[(3-methoxyphenoxy)methyl]-5-pyrazolo[1,5-a]pyridin-5-yl-1,2,4-triazol-1-yl]propan-1-ol
CID 146042358
ethane;5-ethyl-1,3-benzodioxole;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene
CID 143515718
6-(1,3-benzodioxol-5-yl)-3-[(4-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71304883
6-(1,3-benzodioxol-5-yl)-2-(3-methoxyphenyl)-7-methylimidazo[1,2-a]imidazole
CID 4645289
3-bromo-5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole
CID 84712036
5-[(3-methoxyphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 3159105
4-(1,3-benzodioxol-5-yl)-2-methoxypyrimidine
CID 116903746
2-[(3-methoxyphenoxy)methyl]-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 83965631
3-(1,3-benzodioxol-5-yl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole
CID 4578950

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenoxy)methyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenoxy)methyl]-1-methyl-1,2,4-triazole (CID 72892764) is 5-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenoxy)methyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenoxy)methyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenoxy)methyl]-1-methyl-1,2,4-triazole is COc1cccc(OCc2nc(-c3ccc4c(c3)OCO4)n(C)n2)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenoxy)methyl]-1-methyl-1,2,4-triazole?
The InChIKey is SFALGPQXBSJQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-21-18(12-6-7-15-16(8-12)25-11-24-15)19-17(20-21)10-23-14-5-3-4-13(9-14)22-2/h3-9H,10-11H2,1-2H3.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenoxy)methyl]-1-methyl-1,2,4-triazole?
5-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenoxy)methyl]-1-methyl-1,2,4-triazole has a molecular weight of 339.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenoxy)methyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 72892764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).