2-(4-bromophenyl)sulfanyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide

C20H15BrN6OS — CID 55720549

IUPAC2-(4-bromophenyl)sulfanyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cccnc1-n1cncn1)c1cccnc1Sc1ccc(Br)cc1
InChIInChI=1S/C20H15BrN6OS/c21-15-5-7-16(8-6-15)29-20-17(4-2-10-24-20)19(28)25-11-14-3-1-9-23-18(14)27-13-22-12-26-27/h1-10,12-13H,11H2,(H,25,28)
InChIKeyXWVRPCIMUREHMC-UHFFFAOYSA-N
MW467.35 g/mol
LogP3.90
Rot. Bonds6

About 2-(4-bromophenyl)sulfanyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide

2-(4-bromophenyl)sulfanyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide (PubChem CID 55720549) has the molecular formula C20H15BrN6OS and a molecular weight of 467.35 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide
PubChem CID55720549
Molecular FormulaC20H15BrN6OS
Molecular Weight467.35 g/mol
Exact Mass466.02
IUPAC Name2-(4-bromophenyl)sulfanyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cccnc1-n1cncn1)c1cccnc1Sc1ccc(Br)cc1
InChIInChI=1S/C20H15BrN6OS/c21-15-5-7-16(8-6-15)29-20-17(4-2-10-24-20)19(28)25-11-14-3-1-9-23-18(14)27-13-22-12-26-27/h1-10,12-13H,11H2,(H,25,28)
InChIKeyXWVRPCIMUREHMC-UHFFFAOYSA-N
XLogP3.90
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-bromophenyl)sulfanyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide with MolForge

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Related Compounds

2-(4-bromophenyl)sulfanyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 37423254
5-[(4-bromophenoxy)methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]furan-2-carboxamide
CID 55841052
N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzo[f]quinoline-5-carboxamide
CID 55841050
2-(1,2,4-triazol-1-yl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 51091803
2-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)pyridine-3-carboxamide
CID 78854403
1-benzyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]indole-3-carboxamide
CID 55961451
2-methyl-5-methylsulfonyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide
CID 55721134
4-oxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]chromene-2-carboxamide
CID 47036755
2-(4-bromophenyl)sulfanyl-N-[2-(4-methylpyrazol-1-yl)ethyl]pyridine-3-carboxamide
CID 86968197
2-(2-aminoethoxy)-5-fluoro-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide
CID 118780799
7-fluoro-2,3-dimethyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]quinoxaline-5-carboxamide
CID 47057006
6-chloro-2-methyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]quinoline-3-carboxamide
CID 47036764

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide (CID 55720549) is 2-(4-bromophenyl)sulfanyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide is O=C(NCc1cccnc1-n1cncn1)c1cccnc1Sc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide?
The InChIKey is XWVRPCIMUREHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN6OS/c21-15-5-7-16(8-6-15)29-20-17(4-2-10-24-20)19(28)25-11-14-3-1-9-23-18(14)27-13-22-12-26-27/h1-10,12-13H,11H2,(H,25,28).
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide?
2-(4-bromophenyl)sulfanyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide has a molecular weight of 467.35 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 55720549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).