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

C19H19ClN6O — CID 98311309

IUPAC2-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole
SMILESClc1ncn(C23C[C@@H]4C[C@H](CC(c5nnc(-c6ccccn6)o5)(C4)C2)C3)n1
InChIInChI=1S/C19H19ClN6O/c20-17-22-11-26(25-17)19-8-12-5-13(9-19)7-18(6-12,10-19)16-24-23-15(27-16)14-3-1-2-4-21-14/h1-4,11-13H,5-10H2/t12-,13-,18?,19?/m1/s1
InChIKeyNTUHJLXLSWUPTE-NYYJTOMGSA-N
MW382.86 g/mol
LogP3.62
Rot. Bonds3

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

2-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole (PubChem CID 98311309) has the molecular formula C19H19ClN6O and a molecular weight of 382.86 g/mol. Its IUPAC name is 2-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole
PubChem CID98311309
Molecular FormulaC19H19ClN6O
Molecular Weight382.86 g/mol
Exact Mass382.13
IUPAC Name2-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole
SMILESClc1ncn(C23C[C@@H]4C[C@H](CC(c5nnc(-c6ccccn6)o5)(C4)C2)C3)n1
InChIInChI=1S/C19H19ClN6O/c20-17-22-11-26(25-17)19-8-12-5-13(9-19)7-18(6-12,10-19)16-24-23-15(27-16)14-3-1-2-4-21-14/h1-4,11-13H,5-10H2/t12-,13-,18?,19?/m1/s1
InChIKeyNTUHJLXLSWUPTE-NYYJTOMGSA-N
XLogP3.62
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 19542131
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
2-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 17022474
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-(3,5-dimethyl-1-adamantyl)-5-pyridin-2-yl-1,3,4-oxadiazole
CID 19552825
(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantan-1-ol
CID 709729
5-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole
CID 19326506
2-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 19542130
5-[3-(3-bromo-1,2,4-triazol-1-yl)-1-adamantyl]-3-phenyl-1,2,4-oxadiazole
CID 19324400
methyl 2-[[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
CID 98235040
methyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
CID 4305270
3-(3-chloro-1,2,4-triazol-1-yl)-N-(2-phenylsulfanylphenyl)adamantane-1-carboxamide
CID 5111798

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole (CID 98311309) is 2-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole is Clc1ncn(C23C[C@@H]4C[C@H](CC(c5nnc(-c6ccccn6)o5)(C4)C2)C3)n1.
What is the InChIKey of 2-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole?
The InChIKey is NTUHJLXLSWUPTE-NYYJTOMGSA-N. The full InChI is InChI=1S/C19H19ClN6O/c20-17-22-11-26(25-17)19-8-12-5-13(9-19)7-18(6-12,10-19)16-24-23-15(27-16)14-3-1-2-4-21-14/h1-4,11-13H,5-10H2/t12-,13-,18?,19?/m1/s1.
What are the key properties of 2-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole?
2-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole has a molecular weight of 382.86 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-pyridin-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 98311309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).