5-(1,3-benzodioxol-5-yl)-1-(2-methoxyphenyl)-3-[(3R)-oxolan-3-yl]-1,2,4-triazole

C20H19N3O4 — CID 97453210

IUPAC5-(1,3-benzodioxol-5-yl)-1-(2-methoxyphenyl)-3-[(3R)-oxolan-3-yl]-1,2,4-triazole
SMILESCOc1ccccc1-n1nc([C@H]2CCOC2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O4/c1-24-16-5-3-2-4-15(16)23-20(21-19(22-23)14-8-9-25-11-14)13-6-7-17-18(10-13)27-12-26-17/h2-7,10,14H,8-9,11-12H2,1H3/t14-/m0/s1
InChIKeyQWAUGSSXNJZAPO-AWEZNQCLSA-N
MW365.39 g/mol
LogP3.18
Rot. Bonds4

About 5-(1,3-benzodioxol-5-yl)-1-(2-methoxyphenyl)-3-[(3R)-oxolan-3-yl]-1,2,4-triazole

5-(1,3-benzodioxol-5-yl)-1-(2-methoxyphenyl)-3-[(3R)-oxolan-3-yl]-1,2,4-triazole (PubChem CID 97453210) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1-(2-methoxyphenyl)-3-[(3R)-oxolan-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1-(2-methoxyphenyl)-3-[(3R)-oxolan-3-yl]-1,2,4-triazole
PubChem CID97453210
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name5-(1,3-benzodioxol-5-yl)-1-(2-methoxyphenyl)-3-[(3R)-oxolan-3-yl]-1,2,4-triazole
SMILESCOc1ccccc1-n1nc([C@H]2CCOC2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O4/c1-24-16-5-3-2-4-15(16)23-20(21-19(22-23)14-8-9-25-11-14)13-6-7-17-18(10-13)27-12-26-17/h2-7,10,14H,8-9,11-12H2,1H3/t14-/m0/s1
InChIKeyQWAUGSSXNJZAPO-AWEZNQCLSA-N
XLogP3.18
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-methoxyphenyl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole
CID 50979759
5-[1-(2-methoxyphenyl)pyrazol-4-yl]-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97446142
4-[2-methoxy-5-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine
CID 97435460
2-(1,3-benzodioxol-5-yl)-7-(2-methoxyphenyl)imidazo[1,2-a]pyrazin-8-one
CID 53118153
3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline
CID 23296085
7-methoxy-2-(oxolan-3-yl)-[1,2,4]triazolo[1,5-a]pyridine
CID 117133461
6-chloro-2-[[5-cyclopropyl-2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]pyridazin-3-one
CID 50951813
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 50925914
2-methoxy-5-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol
CID 97160932
5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72911667
5-(4-fluoro-3-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72911954
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide
CID 1029224

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-(2-methoxyphenyl)-3-[(3R)-oxolan-3-yl]-1,2,4-triazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-(2-methoxyphenyl)-3-[(3R)-oxolan-3-yl]-1,2,4-triazole (CID 97453210) is 5-(1,3-benzodioxol-5-yl)-1-(2-methoxyphenyl)-3-[(3R)-oxolan-3-yl]-1,2,4-triazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1-(2-methoxyphenyl)-3-[(3R)-oxolan-3-yl]-1,2,4-triazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1-(2-methoxyphenyl)-3-[(3R)-oxolan-3-yl]-1,2,4-triazole is COc1ccccc1-n1nc([C@H]2CCOC2)nc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1-(2-methoxyphenyl)-3-[(3R)-oxolan-3-yl]-1,2,4-triazole?
The InChIKey is QWAUGSSXNJZAPO-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-24-16-5-3-2-4-15(16)23-20(21-19(22-23)14-8-9-25-11-14)13-6-7-17-18(10-13)27-12-26-17/h2-7,10,14H,8-9,11-12H2,1H3/t14-/m0/s1.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1-(2-methoxyphenyl)-3-[(3R)-oxolan-3-yl]-1,2,4-triazole?
5-(1,3-benzodioxol-5-yl)-1-(2-methoxyphenyl)-3-[(3R)-oxolan-3-yl]-1,2,4-triazole has a molecular weight of 365.39 g/mol, XLogP of 3.18, 4 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)-1-(2-methoxyphenyl)-3-[(3R)-oxolan-3-yl]-1,2,4-triazole is sourced from PubChem (CID 97453210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).