2-(4-bromophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-3-carboxamide

C21H22BrN5O2 — CID 52588094

IUPAC2-(4-bromophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-3-carboxamide
SMILESO=C(NCCc1nnc2n1CCCCC2)c1cccnc1Oc1ccc(Br)cc1
InChIInChI=1S/C21H22BrN5O2/c22-15-7-9-16(10-8-15)29-21-17(5-4-12-24-21)20(28)23-13-11-19-26-25-18-6-2-1-3-14-27(18)19/h4-5,7-10,12H,1-3,6,11,13-14H2,(H,23,28)
InChIKeyJBGGYMWXFZELLV-UHFFFAOYSA-N
MW456.34 g/mol
LogP3.93
Rot. Bonds6

About 2-(4-bromophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-3-carboxamide

2-(4-bromophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-3-carboxamide (PubChem CID 52588094) has the molecular formula C21H22BrN5O2 and a molecular weight of 456.34 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-3-carboxamide
PubChem CID52588094
Molecular FormulaC21H22BrN5O2
Molecular Weight456.34 g/mol
Exact Mass455.10
IUPAC Name2-(4-bromophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-3-carboxamide
SMILESO=C(NCCc1nnc2n1CCCCC2)c1cccnc1Oc1ccc(Br)cc1
InChIInChI=1S/C21H22BrN5O2/c22-15-7-9-16(10-8-15)29-21-17(5-4-12-24-21)20(28)23-13-11-19-26-25-18-6-2-1-3-14-27(18)19/h4-5,7-10,12H,1-3,6,11,13-14H2,(H,23,28)
InChIKeyJBGGYMWXFZELLV-UHFFFAOYSA-N
XLogP3.93
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 51304500
5-[(4-bromophenoxy)methyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]furan-2-carboxamide
CID 55790798
2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 51307429
2-(4-bromophenoxy)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyridine-3-carboxamide
CID 39283941
3-fluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307453
2-(4-ethoxyphenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47016858
3-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 47017151
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-(4-bromophenoxy)pyridine-3-carboxamide
CID 56829403
2-(4-bromophenoxy)-N-(2-pyrrolidin-3-ylethyl)pyridine-3-carboxamide;dihydrochloride
CID 119534807
N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 75403227
5-chloro-2-hydroxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 91641432

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-3-carboxamide (CID 52588094) is 2-(4-bromophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-3-carboxamide is O=C(NCCc1nnc2n1CCCCC2)c1cccnc1Oc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-3-carboxamide?
The InChIKey is JBGGYMWXFZELLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2/c22-15-7-9-16(10-8-15)29-21-17(5-4-12-24-21)20(28)23-13-11-19-26-25-18-6-2-1-3-14-27(18)19/h4-5,7-10,12H,1-3,6,11,13-14H2,(H,23,28).
What are the key properties of 2-(4-bromophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-3-carboxamide?
2-(4-bromophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 456.34 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 52588094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).