[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-piperidin-1-ylmethanone

C14H14ClFN4O — CID 168865679

IUPAC[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cn(-c2ccc(F)c(Cl)c2)nn1)N1CCCCC1
InChIInChI=1S/C14H14ClFN4O/c15-11-8-10(4-5-12(11)16)20-9-13(17-18-20)14(21)19-6-2-1-3-7-19/h4-5,8-9H,1-3,6-7H2
InChIKeyXJKHALJXLYSRCT-UHFFFAOYSA-N
MW308.74 g/mol
LogP2.69
Rot. Bonds2

About [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-piperidin-1-ylmethanone

[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 168865679) has the molecular formula C14H14ClFN4O and a molecular weight of 308.74 g/mol. Its IUPAC name is [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-piperidin-1-ylmethanone
PubChem CID168865679
Molecular FormulaC14H14ClFN4O
Molecular Weight308.74 g/mol
Exact Mass308.08
IUPAC Name[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cn(-c2ccc(F)c(Cl)c2)nn1)N1CCCCC1
InChIInChI=1S/C14H14ClFN4O/c15-11-8-10(4-5-12(11)16)20-9-13(17-18-20)14(21)19-6-2-1-3-7-19/h4-5,8-9H,1-3,6-7H2
InChIKeyXJKHALJXLYSRCT-UHFFFAOYSA-N
XLogP2.69
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone
CID 20973782
[1-(3,4-dimethylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 30850391
[1-(2-bromo-4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone
CID 168865685
[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(1,4-thiazepan-4-yl)methanone
CID 84596329
(4-aminopiperidin-1-yl)-[1-(4-fluorophenyl)triazol-4-yl]methanone
CID 53491083
(4-chlorophenyl)-[1-(1-phenyltriazole-4-carbonyl)piperidin-4-yl]methanone
CID 87043000
(3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 120514208
(2R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
CID 122038433
(3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid
CID 119113549
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241294
4-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one
CID 137147360

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-piperidin-1-ylmethanone (CID 168865679) is [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-piperidin-1-ylmethanone is O=C(c1cn(-c2ccc(F)c(Cl)c2)nn1)N1CCCCC1.
What is the InChIKey of [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is XJKHALJXLYSRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4O/c15-11-8-10(4-5-12(11)16)20-9-13(17-18-20)14(21)19-6-2-1-3-7-19/h4-5,8-9H,1-3,6-7H2.
What are the key properties of [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-piperidin-1-ylmethanone?
[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 308.74 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 168865679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).