2-chloro-1-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]piperidin-1-yl]ethanone

C15H17ClN4O — CID 134415801

IUPAC2-chloro-1-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]piperidin-1-yl]ethanone
SMILESO=C(CCl)N1CCC(c2ccc(-c3ncn[nH]3)cc2)CC1
InChIInChI=1S/C15H17ClN4O/c16-9-14(21)20-7-5-12(6-8-20)11-1-3-13(4-2-11)15-17-10-18-19-15/h1-4,10,12H,5-9H2,(H,17,18,19)
InChIKeyRTHBEOOHMWQOIS-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.42
Rot. Bonds3

About 2-chloro-1-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]piperidin-1-yl]ethanone

2-chloro-1-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]piperidin-1-yl]ethanone (PubChem CID 134415801) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 2-chloro-1-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]piperidin-1-yl]ethanone
PubChem CID134415801
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name2-chloro-1-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]piperidin-1-yl]ethanone
SMILESO=C(CCl)N1CCC(c2ccc(-c3ncn[nH]3)cc2)CC1
InChIInChI=1S/C15H17ClN4O/c16-9-14(21)20-7-5-12(6-8-20)11-1-3-13(4-2-11)15-17-10-18-19-15/h1-4,10,12H,5-9H2,(H,17,18,19)
InChIKeyRTHBEOOHMWQOIS-UHFFFAOYSA-N
XLogP2.42
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[4-(3,4-difluorophenyl)piperidin-1-yl]ethanone
CID 166403888
4-(1H-1,2,4-triazol-5-yl)benzoic acid
CID 6484109
2-imidazol-1-yl-1-[2-[4-(1H-1,2,4-triazol-5-yl)phenyl]morpholin-4-yl]ethanone
CID 152702899
2-chloro-1-[4-(4-cyclohexylphenyl)piperazin-1-yl]ethanone
CID 4741331
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 70753335
2-chloro-1-(4-thiophen-2-ylpiperidin-1-yl)ethanone
CID 82130314
5-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]triazolidine-4-carboxylic acid
CID 171664178
[3-(2-aminoethyl)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone;hydrochloride
CID 154891370
(2,4-dimethylpiperidin-1-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 86796972
[(3S)-3-(dimethylamino)azepan-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 70752814
[4-(1H-1,2,4-triazol-5-yl)phenyl]methanol
CID 57474693
[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 155909009

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]piperidin-1-yl]ethanone (CID 134415801) is 2-chloro-1-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]piperidin-1-yl]ethanone is O=C(CCl)N1CCC(c2ccc(-c3ncn[nH]3)cc2)CC1.
What is the InChIKey of 2-chloro-1-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]piperidin-1-yl]ethanone?
The InChIKey is RTHBEOOHMWQOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c16-9-14(21)20-7-5-12(6-8-20)11-1-3-13(4-2-11)15-17-10-18-19-15/h1-4,10,12H,5-9H2,(H,17,18,19).
What are the key properties of 2-chloro-1-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]piperidin-1-yl]ethanone?
2-chloro-1-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]piperidin-1-yl]ethanone has a molecular weight of 304.78 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 134415801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).