[1-(2-bromo-4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone

C14H14BrClN4O — CID 168865685

IUPAC[1-(2-bromo-4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cn(-c2ccc(Cl)cc2Br)nn1)N1CCCCC1
InChIInChI=1S/C14H14BrClN4O/c15-11-8-10(16)4-5-13(11)20-9-12(17-18-20)14(21)19-6-2-1-3-7-19/h4-5,8-9H,1-3,6-7H2
InChIKeyHDMRTAOFRZAXAB-UHFFFAOYSA-N
MW369.65 g/mol
LogP3.31
Rot. Bonds2

About [1-(2-bromo-4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone

[1-(2-bromo-4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 168865685) has the molecular formula C14H14BrClN4O and a molecular weight of 369.65 g/mol. Its IUPAC name is [1-(2-bromo-4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(2-bromo-4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone
PubChem CID168865685
Molecular FormulaC14H14BrClN4O
Molecular Weight369.65 g/mol
Exact Mass368.00
IUPAC Name[1-(2-bromo-4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cn(-c2ccc(Cl)cc2Br)nn1)N1CCCCC1
InChIInChI=1S/C14H14BrClN4O/c15-11-8-10(16)4-5-13(11)20-9-12(17-18-20)14(21)19-6-2-1-3-7-19/h4-5,8-9H,1-3,6-7H2
InChIKeyHDMRTAOFRZAXAB-UHFFFAOYSA-N
XLogP3.31
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.65
LogP ≤ 53.31
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-chloro-4-fluorophenyl)triazol-4-yl]-piperidin-1-ylmethanone
CID 168865679
1-(4-chloro-2-iodophenyl)triazole-4-carboxylic acid
CID 107626200
[1-(3,4-dimethylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 30850391
[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(1,4-thiazepan-4-yl)methanone
CID 84596329
[1-(2-bromo-4-chlorophenyl)triazol-4-yl]-trimethyl-λ4-sulfane
CID 135211507
(3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 120514208
1-(4-bromo-2-chlorophenyl)triazole-4-carboxylic acid
CID 43347403
1-(2-bromo-3-chlorophenyl)triazole-4-carboxylic acid
CID 103480414
[1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42398197
(4-chlorophenyl)-[1-(1-phenyltriazole-4-carbonyl)piperidin-4-yl]methanone
CID 87043000
[1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561385

Frequently Asked Questions

What is the IUPAC name of [1-(2-bromo-4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-(2-bromo-4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone (CID 168865685) is [1-(2-bromo-4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-(2-bromo-4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-(2-bromo-4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone is O=C(c1cn(-c2ccc(Cl)cc2Br)nn1)N1CCCCC1.
What is the InChIKey of [1-(2-bromo-4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is HDMRTAOFRZAXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN4O/c15-11-8-10(16)4-5-13(11)20-9-12(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-(2-bromo-4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone?
[1-(2-bromo-4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 369.65 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromo-4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 168865685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).