5-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one

C17H22ClN5O3 — CID 162629797

IUPAC5-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCc1cc(Cl)ccc1OCCN1CCN(C(=O)c2nn(C)c(=O)[nH]2)CC1
InChIInChI=1S/C17H22ClN5O3/c1-12-11-13(18)3-4-14(12)26-10-9-22-5-7-23(8-6-22)16(24)15-19-17(25)21(2)20-15/h3-4,11H,5-10H2,1-2H3,(H,19,20,25)
InChIKeyFXFNWRDRATUZSB-UHFFFAOYSA-N
MW379.85 g/mol
LogP0.91
Rot. Bonds5

About 5-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one

5-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 162629797) has the molecular formula C17H22ClN5O3 and a molecular weight of 379.85 g/mol. Its IUPAC name is 5-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID162629797
Molecular FormulaC17H22ClN5O3
Molecular Weight379.85 g/mol
Exact Mass379.14
IUPAC Name5-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCc1cc(Cl)ccc1OCCN1CCN(C(=O)c2nn(C)c(=O)[nH]2)CC1
InChIInChI=1S/C17H22ClN5O3/c1-12-11-13(18)3-4-14(12)26-10-9-22-5-7-23(8-6-22)16(24)15-19-17(25)21(2)20-15/h3-4,11H,5-10H2,1-2H3,(H,19,20,25)
InChIKeyFXFNWRDRATUZSB-UHFFFAOYSA-N
XLogP0.91
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one with MolForge

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Related Compounds

(5S)-5-[3-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 131908782
1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine
CID 869320
[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 97437195
ethyl 1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine-4-carboxylate
CID 6458009
1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine;formic acid
CID 172896968
4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 2082722
1-[4-(4-chloro-2-methylphenoxy)butyl]piperidine
CID 2263109
1-[5-(4-chloro-2-methylphenoxy)pentyl]piperazine
CID 5154793
[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 112814782
3-(4-chloro-2-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 55085396
1-[2-(4-chloro-2-methylphenoxy)ethyl]triazole-4-carboxylic acid
CID 29082352
[5-[(4-chloro-2-methylphenoxy)methyl]furan-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333770

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one (CID 162629797) is 5-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one is Cc1cc(Cl)ccc1OCCN1CCN(C(=O)c2nn(C)c(=O)[nH]2)CC1.
What is the InChIKey of 5-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is FXFNWRDRATUZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O3/c1-12-11-13(18)3-4-14(12)26-10-9-22-5-7-23(8-6-22)16(24)15-19-17(25)21(2)20-15/h3-4,11H,5-10H2,1-2H3,(H,19,20,25).
What are the key properties of 5-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one?
5-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 379.85 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 162629797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).