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

C21H21Cl2N5O — CID 51391877

IUPAC2-[(3-chlorophenyl)methyl]-5-[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole
SMILESClc1cccc(Cc2nnc(C34C[C@H]5C[C@@H](C3)CC(n3cnc(Cl)n3)(C5)C4)o2)c1
InChIInChI=1S/C21H21Cl2N5O/c22-16-3-1-2-13(5-16)6-17-25-26-18(29-17)20-7-14-4-15(8-20)10-21(9-14,11-20)28-12-24-19(23)27-28/h1-3,5,12,14-15H,4,6-11H2/t14-,15+,20?,21?
InChIKeyZWTDHRVEOBNZPD-XFKLWTPLSA-N
MW430.34 g/mol
LogP4.81
Rot. Bonds4

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

2-[(3-chlorophenyl)methyl]-5-[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole (PubChem CID 51391877) has the molecular formula C21H21Cl2N5O and a molecular weight of 430.34 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-5-[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-5-[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole
PubChem CID51391877
Molecular FormulaC21H21Cl2N5O
Molecular Weight430.34 g/mol
Exact Mass429.11
IUPAC Name2-[(3-chlorophenyl)methyl]-5-[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole
SMILESClc1cccc(Cc2nnc(C34C[C@H]5C[C@@H](C3)CC(n3cnc(Cl)n3)(C5)C4)o2)c1
InChIInChI=1S/C21H21Cl2N5O/c22-16-3-1-2-13(5-16)6-17-25-26-18(29-17)20-7-14-4-15(8-20)10-21(9-14,11-20)28-12-24-19(23)27-28/h1-3,5,12,14-15H,4,6-11H2/t14-,15+,20?,21?
InChIKeyZWTDHRVEOBNZPD-XFKLWTPLSA-N
XLogP4.81
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-chlorophenyl)methyl]-5-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole
CID 19550606
2-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 17022474
2-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazole
CID 19540461
(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantan-1-ol
CID 709729
2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 19542131
2-[(3-chlorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole
CID 62503900
2-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55083746
3-(3-chloro-1,2,4-triazol-1-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]adamantane-1-carboxamide
CID 19345772
2-[(3-chlorophenyl)methyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3,4-oxadiazole
CID 4777569
N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 55083744
4-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline
CID 19542259
N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62505322

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-5-[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-5-[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole (CID 51391877) is 2-[(3-chlorophenyl)methyl]-5-[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-5-[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-5-[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole is Clc1cccc(Cc2nnc(C34C[C@H]5C[C@@H](C3)CC(n3cnc(Cl)n3)(C5)C4)o2)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-5-[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole?
The InChIKey is ZWTDHRVEOBNZPD-XFKLWTPLSA-N. The full InChI is InChI=1S/C21H21Cl2N5O/c22-16-3-1-2-13(5-16)6-17-25-26-18(29-17)20-7-14-4-15(8-20)10-21(9-14,11-20)28-12-24-19(23)27-28/h1-3,5,12,14-15H,4,6-11H2/t14-,15+,20?,21?.
What are the key properties of 2-[(3-chlorophenyl)methyl]-5-[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole?
2-[(3-chlorophenyl)methyl]-5-[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole has a molecular weight of 430.34 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-5-[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole is sourced from PubChem (CID 51391877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).