5-chloro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one

C13H21ClN4O — CID 54876034

IUPAC5-chloro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one
SMILESCn1cnnc1C1CCCN(C(=O)CCCCCl)C1
InChIInChI=1S/C13H21ClN4O/c1-17-10-15-16-13(17)11-5-4-8-18(9-11)12(19)6-2-3-7-14/h10-11H,2-9H2,1H3
InChIKeyOAHMKHAHVJZSRL-UHFFFAOYSA-N
MW284.79 g/mol
LogP1.93
Rot. Bonds5

About 5-chloro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one

5-chloro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one (PubChem CID 54876034) has the molecular formula C13H21ClN4O and a molecular weight of 284.79 g/mol. Its IUPAC name is 5-chloro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-chloro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one
PubChem CID54876034
Molecular FormulaC13H21ClN4O
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name5-chloro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one
SMILESCn1cnnc1C1CCCN(C(=O)CCCCCl)C1
InChIInChI=1S/C13H21ClN4O/c1-17-10-15-16-13(17)11-5-4-8-18(9-11)12(19)6-2-3-7-14/h10-11H,2-9H2,1H3
InChIKeyOAHMKHAHVJZSRL-UHFFFAOYSA-N
XLogP1.93
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one
CID 79199865
4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
CID 79203756
4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
CID 94174272
N-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]acetamide
CID 94180666
ethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 61072127
2-(1-adamantyl)-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 97142870
5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
CID 134069580
2-(4-ethoxyphenyl)-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 94021780
(1-aminocyclohexyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 60964072
4-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 94021811
1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 51079863
3-amino-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 55104468

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one?
The IUPAC name of 5-chloro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one (CID 54876034) is 5-chloro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 5-chloro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one?
The canonical SMILES for 5-chloro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one is Cn1cnnc1C1CCCN(C(=O)CCCCCl)C1.
What is the InChIKey of 5-chloro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one?
The InChIKey is OAHMKHAHVJZSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O/c1-17-10-15-16-13(17)11-5-4-8-18(9-11)12(19)6-2-3-7-14/h10-11H,2-9H2,1H3.
What are the key properties of 5-chloro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one?
5-chloro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one has a molecular weight of 284.79 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 54876034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).