N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-4-carboxamide

C15H18BrN5O — CID 119315533

IUPACN-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-4-carboxamide
SMILESO=C(NCc1nc(-c2ccc(Br)cc2)n[nH]1)C1CCNCC1
InChIInChI=1S/C15H18BrN5O/c16-12-3-1-10(2-4-12)14-19-13(20-21-14)9-18-15(22)11-5-7-17-8-6-11/h1-4,11,17H,5-9H2,(H,18,22)(H,19,20,21)
InChIKeyMZSDHJRDLMKSQJ-UHFFFAOYSA-N
MW364.25 g/mol
LogP1.85
Rot. Bonds4

About N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-4-carboxamide

N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-4-carboxamide (PubChem CID 119315533) has the molecular formula C15H18BrN5O and a molecular weight of 364.25 g/mol. Its IUPAC name is N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-4-carboxamide
PubChem CID119315533
Molecular FormulaC15H18BrN5O
Molecular Weight364.25 g/mol
Exact Mass363.07
IUPAC NameN-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-4-carboxamide
SMILESO=C(NCc1nc(-c2ccc(Br)cc2)n[nH]1)C1CCNCC1
InChIInChI=1S/C15H18BrN5O/c16-12-3-1-10(2-4-12)14-19-13(20-21-14)9-18-15(22)11-5-7-17-8-6-11/h1-4,11,17H,5-9H2,(H,18,22)(H,19,20,21)
InChIKeyMZSDHJRDLMKSQJ-UHFFFAOYSA-N
XLogP1.85
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-4-carboxamide (CID 119315533) is N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-4-carboxamide is O=C(NCc1nc(-c2ccc(Br)cc2)n[nH]1)C1CCNCC1.
What is the InChIKey of N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-4-carboxamide?
The InChIKey is MZSDHJRDLMKSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5O/c16-12-3-1-10(2-4-12)14-19-13(20-21-14)9-18-15(22)11-5-7-17-8-6-11/h1-4,11,17H,5-9H2,(H,18,22)(H,19,20,21).
What are the key properties of N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-4-carboxamide?
N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-4-carboxamide has a molecular weight of 364.25 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 119315533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).