N-(4-bromophenyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide

C13H12BrN5OS — CID 110385567

IUPACN-(4-bromophenyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
SMILESCc1nnc2sc(CCC(=O)Nc3ccc(Br)cc3)nn12
InChIInChI=1S/C13H12BrN5OS/c1-8-16-17-13-19(8)18-12(21-13)7-6-11(20)15-10-4-2-9(14)3-5-10/h2-5H,6-7H2,1H3,(H,15,20)
InChIKeyOLHPQGFPNMNPHH-UHFFFAOYSA-N
MW366.24 g/mol
LogP2.83
Rot. Bonds4

About N-(4-bromophenyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide

N-(4-bromophenyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide (PubChem CID 110385567) has the molecular formula C13H12BrN5OS and a molecular weight of 366.24 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
PubChem CID110385567
Molecular FormulaC13H12BrN5OS
Molecular Weight366.24 g/mol
Exact Mass364.99
IUPAC NameN-(4-bromophenyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
SMILESCc1nnc2sc(CCC(=O)Nc3ccc(Br)cc3)nn12
InChIInChI=1S/C13H12BrN5OS/c1-8-16-17-13-19(8)18-12(21-13)7-6-11(20)15-10-4-2-9(14)3-5-10/h2-5H,6-7H2,1H3,(H,15,20)
InChIKeyOLHPQGFPNMNPHH-UHFFFAOYSA-N
XLogP2.83
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate
CID 110385589
3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-pyridin-2-ylpropanamide
CID 110675483
3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(3-pyrrolidin-1-ylphenyl)propanamide
CID 110425993
N-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110623398
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110614633
6-[(4-bromophenoxy)methyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2992258
N-(4,4-dimethylpentyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110421690
N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]butanamide
CID 110401028
3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(4-propan-2-yloxyphenyl)propanamide
CID 110385926
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110408494
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110427112
3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 110385943

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide?
The IUPAC name of N-(4-bromophenyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide (CID 110385567) is N-(4-bromophenyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide.
What is the SMILES notation for N-(4-bromophenyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide?
The canonical SMILES for N-(4-bromophenyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide is Cc1nnc2sc(CCC(=O)Nc3ccc(Br)cc3)nn12.
What is the InChIKey of N-(4-bromophenyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide?
The InChIKey is OLHPQGFPNMNPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5OS/c1-8-16-17-13-19(8)18-12(21-13)7-6-11(20)15-10-4-2-9(14)3-5-10/h2-5H,6-7H2,1H3,(H,15,20).
What are the key properties of N-(4-bromophenyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide?
N-(4-bromophenyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide has a molecular weight of 366.24 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide is sourced from PubChem (CID 110385567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).