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

C18H21N5O2 — CID 167850741

IUPAC2-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-one
SMILESCc1ccc(-c2nn(Cc3nc(C4CCCC4)no3)c(=O)n2C)cc1
InChIInChI=1S/C18H21N5O2/c1-12-7-9-14(10-8-12)17-20-23(18(24)22(17)2)11-15-19-16(21-25-15)13-5-3-4-6-13/h7-10,13H,3-6,11H2,1-2H3
InChIKeyWKCMOBBRFSEKHH-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.65
Rot. Bonds4

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

2-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-one (PubChem CID 167850741) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-one
PubChem CID167850741
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name2-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-one
SMILESCc1ccc(-c2nn(Cc3nc(C4CCCC4)no3)c(=O)n2C)cc1
InChIInChI=1S/C18H21N5O2/c1-12-7-9-14(10-8-12)17-20-23(18(24)22(17)2)11-15-19-16(21-25-15)13-5-3-4-6-13/h7-10,13H,3-6,11H2,1-2H3
InChIKeyWKCMOBBRFSEKHH-UHFFFAOYSA-N
XLogP2.65
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-one with MolForge

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Related Compounds

1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]urea
CID 50994059
1-[[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 648164
N-isopropyl-2,2-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 1257973
5-[(2,6-Dimethylpiperidin-1-yl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 2943663
1-Benzyl-4-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
CID 2960135
4-Methyl-1-(3-phenyl-[1,2,4]oxadiazol-5-ylmethyl)-piperidine
CID 6461235
N,N-dibutyl-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 54770046
N,N-dipentyl-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 54770047
1-{[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
CID 752361
N,N-dimethyl-N'-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propane-1,3-diamine
CID 662381
Ethyl 4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate
CID 752372
1-(1-benzyl-4-piperidinyl)-N-methyl-N-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine
CID 16189955

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-one (CID 167850741) is 2-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-one is Cc1ccc(-c2nn(Cc3nc(C4CCCC4)no3)c(=O)n2C)cc1.
What is the InChIKey of 2-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-one?
The InChIKey is WKCMOBBRFSEKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-12-7-9-14(10-8-12)17-20-23(18(24)22(17)2)11-15-19-16(21-25-15)13-5-3-4-6-13/h7-10,13H,3-6,11H2,1-2H3.
What are the key properties of 2-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-one?
2-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-one has a molecular weight of 339.40 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 167850741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).