6-(4-chlorophenyl)-3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine

C21H18ClN5O3 — CID 91917157

IUPAC6-(4-chlorophenyl)-3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCCOc1cccc(-c2noc(-c3nnn4c3COC(c3ccc(Cl)cc3)C4)n2)c1
InChIInChI=1S/C21H18ClN5O3/c1-2-28-16-5-3-4-14(10-16)20-23-21(30-25-20)19-17-12-29-18(11-27(17)26-24-19)13-6-8-15(22)9-7-13/h3-10,18H,2,11-12H2,1H3
InChIKeyWDUONZBBSLSOLI-UHFFFAOYSA-N
MW423.86 g/mol
LogP4.32
Rot. Bonds5

About 6-(4-chlorophenyl)-3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine

6-(4-chlorophenyl)-3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 91917157) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID91917157
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC Name6-(4-chlorophenyl)-3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCCOc1cccc(-c2noc(-c3nnn4c3COC(c3ccc(Cl)cc3)C4)n2)c1
InChIInChI=1S/C21H18ClN5O3/c1-2-28-16-5-3-4-14(10-16)20-23-21(30-25-20)19-17-12-29-18(11-27(17)26-24-19)13-6-8-15(22)9-7-13/h3-10,18H,2,11-12H2,1H3
InChIKeyWDUONZBBSLSOLI-UHFFFAOYSA-N
XLogP4.32
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(6R)-3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99743983
6-(4-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889310
6-(4-chlorophenyl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91917154
(6S)-6-(4-chlorophenyl)-3-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99751643
6-(4-ethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889397
6-(4-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889312
(6S)-6-(4-ethoxyphenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99754628
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889343
(6R)-3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99751415
(6S)-3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99751413
6-(4-chlorophenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889316
6-(3-methoxyphenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889419

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of 6-(4-chlorophenyl)-3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 91917157) is 6-(4-chlorophenyl)-3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 6-(4-chlorophenyl)-3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is CCOc1cccc(-c2noc(-c3nnn4c3COC(c3ccc(Cl)cc3)C4)n2)c1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is WDUONZBBSLSOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c1-2-28-16-5-3-4-14(10-16)20-23-21(30-25-20)19-17-12-29-18(11-27(17)26-24-19)13-6-8-15(22)9-7-13/h3-10,18H,2,11-12H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
6-(4-chlorophenyl)-3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 423.86 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 91917157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).