2-(4-bromophenoxy)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyridine-3-carboxamide

C21H16BrN5O2 — CID 55931625

IUPAC2-(4-bromophenoxy)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(Cn2cncn2)c1)c1cccnc1Oc1ccc(Br)cc1
InChIInChI=1S/C21H16BrN5O2/c22-16-6-8-18(9-7-16)29-21-19(5-2-10-24-21)20(28)26-17-4-1-3-15(11-17)12-27-14-23-13-25-27/h1-11,13-14H,12H2,(H,26,28)
InChIKeyMRARKTMOIMSVTM-UHFFFAOYSA-N
MW450.30 g/mol
LogP4.53
Rot. Bonds6

About 2-(4-bromophenoxy)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyridine-3-carboxamide

2-(4-bromophenoxy)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyridine-3-carboxamide (PubChem CID 55931625) has the molecular formula C21H16BrN5O2 and a molecular weight of 450.30 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyridine-3-carboxamide
PubChem CID55931625
Molecular FormulaC21H16BrN5O2
Molecular Weight450.30 g/mol
Exact Mass449.05
IUPAC Name2-(4-bromophenoxy)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(Cn2cncn2)c1)c1cccnc1Oc1ccc(Br)cc1
InChIInChI=1S/C21H16BrN5O2/c22-16-6-8-18(9-7-16)29-21-19(5-2-10-24-21)20(28)26-17-4-1-3-15(11-17)12-27-14-23-13-25-27/h1-11,13-14H,12H2,(H,26,28)
InChIKeyMRARKTMOIMSVTM-UHFFFAOYSA-N
XLogP4.53
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-methoxyphenoxy)-3-pyridinyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 55763737
N-(3-methylphenyl)-2-phenoxypyridine-3-carboxamide
CID 24513585
2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 107904129
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
2-phenoxy-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyridine-3-carboxamide
CID 55880460
1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
CID 47307477
2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119852264
N-[3-(chloromethyl)phenyl]-2-methoxypyridine-3-carboxamide
CID 113270952
(2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
CID 79024231
4-hydroxy-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 79205206
N-[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxypyridine-3-carboxamide
CID 60606262
6-ethyl-3-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 46976516

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyridine-3-carboxamide (CID 55931625) is 2-(4-bromophenoxy)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyridine-3-carboxamide is O=C(Nc1cccc(Cn2cncn2)c1)c1cccnc1Oc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is MRARKTMOIMSVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5O2/c22-16-6-8-18(9-7-16)29-21-19(5-2-10-24-21)20(28)26-17-4-1-3-15(11-17)12-27-14-23-13-25-27/h1-11,13-14H,12H2,(H,26,28).
What are the key properties of 2-(4-bromophenoxy)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyridine-3-carboxamide?
2-(4-bromophenoxy)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 450.30 g/mol, XLogP of 4.53, 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-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 55931625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).