2-(1,3-benzodioxol-5-yl)-5-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole

C21H20ClN5O3 — CID 98311328

IUPAC2-(1,3-benzodioxol-5-yl)-5-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole
SMILESClc1ncn(C23C[C@@H]4C[C@H](CC(c5nnc(-c6ccc7c(c6)OCO7)o5)(C4)C2)C3)n1
InChIInChI=1S/C21H20ClN5O3/c22-19-23-10-27(26-19)21-7-12-3-13(8-21)6-20(5-12,9-21)18-25-24-17(30-18)14-1-2-15-16(4-14)29-11-28-15/h1-2,4,10,12-13H,3,5-9,11H2/t12-,13-,20?,21?/m1/s1
InChIKeyOMJQAYNWUDRGGO-QQRKTFAASA-N
MW425.88 g/mol
LogP3.96
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-5-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole

2-(1,3-benzodioxol-5-yl)-5-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole (PubChem CID 98311328) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole
PubChem CID98311328
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole
SMILESClc1ncn(C23C[C@@H]4C[C@H](CC(c5nnc(-c6ccc7c(c6)OCO7)o5)(C4)C2)C3)n1
InChIInChI=1S/C21H20ClN5O3/c22-19-23-10-27(26-19)21-7-12-3-13(8-21)6-20(5-12,9-21)18-25-24-17(30-18)14-1-2-15-16(4-14)29-11-28-15/h1-2,4,10,12-13H,3,5-9,11H2/t12-,13-,20?,21?/m1/s1
InChIKeyOMJQAYNWUDRGGO-QQRKTFAASA-N
XLogP3.96
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(1,3-benzodioxol-5-yl)-5-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 98311309
2-[(3-chlorophenyl)methyl]-5-[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole
CID 51391877
2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 19542131
5-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole
CID 19326506
2-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole
CID 903866
2-(1,3-benzodioxol-5-yl)-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole
CID 756146
5-(1,3-benzodioxol-5-yl)-N-cyclohexyl-1,3,4-oxadiazol-2-amine
CID 4799055
2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19550598
5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-carbonitrile
CID 154190788
2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 19542130
4-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-methylpyridin-2-one
CID 47059089
4-[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]-N-hydroxybenzeneamine oxide
CID 21142991

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole (CID 98311328) is 2-(1,3-benzodioxol-5-yl)-5-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole is Clc1ncn(C23C[C@@H]4C[C@H](CC(c5nnc(-c6ccc7c(c6)OCO7)o5)(C4)C2)C3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole?
The InChIKey is OMJQAYNWUDRGGO-QQRKTFAASA-N. The full InChI is InChI=1S/C21H20ClN5O3/c22-19-23-10-27(26-19)21-7-12-3-13(8-21)6-20(5-12,9-21)18-25-24-17(30-18)14-1-2-15-16(4-14)29-11-28-15/h1-2,4,10,12-13H,3,5-9,11H2/t12-,13-,20?,21?/m1/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-5-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole has a molecular weight of 425.88 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole is sourced from PubChem (CID 98311328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).