[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(3-methylphenyl)methanone

C18H20N6O2 — CID 91908519

IUPAC[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCC(n3cc(-c4nc(C)no4)nn3)C2)c1
InChIInChI=1S/C18H20N6O2/c1-12-5-3-6-14(9-12)18(25)23-8-4-7-15(10-23)24-11-16(20-22-24)17-19-13(2)21-26-17/h3,5-6,9,11,15H,4,7-8,10H2,1-2H3
InChIKeyJVCQQIDNLMSTHP-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.42
Rot. Bonds3

About [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(3-methylphenyl)methanone

[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(3-methylphenyl)methanone (PubChem CID 91908519) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(3-methylphenyl)methanone
PubChem CID91908519
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCC(n3cc(-c4nc(C)no4)nn3)C2)c1
InChIInChI=1S/C18H20N6O2/c1-12-5-3-6-14(9-12)18(25)23-8-4-7-15(10-23)24-11-16(20-22-24)17-19-13(2)21-26-17/h3,5-6,9,11,15H,4,7-8,10H2,1-2H3
InChIKeyJVCQQIDNLMSTHP-UHFFFAOYSA-N
XLogP2.42
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3,4-difluorophenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908522
(4-tert-butylphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908512
N-[3-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]acetamide
CID 91892133
(3,5-dimethoxyphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91919255
(3-fluorophenyl)-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91891786
(3-bromophenyl)-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99757434
(3-chlorophenyl)-[3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908565
(2,4-dimethylphenyl)-[(3R)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757441
(3,5-dimethylphenyl)-[(3R)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99757419
[3-(dimethylamino)phenyl]-[(3R)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99757411
(3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150088
(3,5-dimethylphenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757602

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(3-methylphenyl)methanone (CID 91908519) is [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCCC(n3cc(-c4nc(C)no4)nn3)C2)c1.
What is the InChIKey of [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is JVCQQIDNLMSTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-12-5-3-6-14(9-12)18(25)23-8-4-7-15(10-23)24-11-16(20-22-24)17-19-13(2)21-26-17/h3,5-6,9,11,15H,4,7-8,10H2,1-2H3.
What are the key properties of [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(3-methylphenyl)methanone?
[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 352.40 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 91908519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).