1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole

C17H15N3O2 — CID 72543894

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole
SMILESc1ccc(-c2cn(CC3COc4ccccc4O3)nn2)cc1
InChIInChI=1S/C17H15N3O2/c1-2-6-13(7-3-1)15-11-20(19-18-15)10-14-12-21-16-8-4-5-9-17(16)22-14/h1-9,11,14H,10,12H2
InChIKeyRVEVKYPRSCQVNK-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.79
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole (PubChem CID 72543894) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole
PubChem CID72543894
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole
SMILESc1ccc(-c2cn(CC3COc4ccccc4O3)nn2)cc1
InChIInChI=1S/C17H15N3O2/c1-2-6-13(7-3-1)15-11-20(19-18-15)10-14-12-21-16-8-4-5-9-17(16)22-14/h1-9,11,14H,10,12H2
InChIKeyRVEVKYPRSCQVNK-UHFFFAOYSA-N
XLogP2.79
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 95725442
3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-2-fluoro-5-methylpyridine
CID 167909354
1-(1,2-dihydrobenzo[e][1]benzofuran-2-ylmethyl)-4-phenyltriazole
CID 44818765
[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-thiomorpholin-4-ylmethanone
CID 45171558
5-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
CID 56896490
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole
CID 129497522
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]-N-ethyltriazole-4-carboxamide
CID 95722318
1-(azetidin-3-ylmethyl)-4-phenyltriazole
CID 86262228
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 6933956
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
CID 45214018
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylurea
CID 90622743
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole (CID 72543894) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole is c1ccc(-c2cn(CC3COc4ccccc4O3)nn2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole?
The InChIKey is RVEVKYPRSCQVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-2-6-13(7-3-1)15-11-20(19-18-15)10-14-12-21-16-8-4-5-9-17(16)22-14/h1-9,11,14H,10,12H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole has a molecular weight of 293.33 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole is sourced from PubChem (CID 72543894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).