N-(4-bromo-3-methylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide

C14H14BrN5OS — CID 110385307

IUPACN-(4-bromo-3-methylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESCc1cc(NC(=O)c2nn3c(C(C)C)nnc3s2)ccc1Br
InChIInChI=1S/C14H14BrN5OS/c1-7(2)11-17-18-14-20(11)19-13(22-14)12(21)16-9-4-5-10(15)8(3)6-9/h4-7H,1-3H3,(H,16,21)
InChIKeyLJOHZBYFCOHDPC-UHFFFAOYSA-N
MW380.27 g/mol
LogP3.63
Rot. Bonds3

About N-(4-bromo-3-methylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide

N-(4-bromo-3-methylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (PubChem CID 110385307) has the molecular formula C14H14BrN5OS and a molecular weight of 380.27 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
PubChem CID110385307
Molecular FormulaC14H14BrN5OS
Molecular Weight380.27 g/mol
Exact Mass379.01
IUPAC NameN-(4-bromo-3-methylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESCc1cc(NC(=O)c2nn3c(C(C)C)nnc3s2)ccc1Br
InChIInChI=1S/C14H14BrN5OS/c1-7(2)11-17-18-14-20(11)19-13(22-14)12(21)16-9-4-5-10(15)8(3)6-9/h4-7H,1-3H3,(H,16,21)
InChIKeyLJOHZBYFCOHDPC-UHFFFAOYSA-N
XLogP3.63
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385267
N-(4-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385253
N-(2-methoxyphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385269
N-(2-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385252
N-(1-phenylethyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385168
N-(4-bromo-3-methylphenyl)-6-methyl-4-oxo-3-propan-2-ylthieno[3,2-d]pyrimidine-7-carboxamide
CID 53197441
N-(3-fluorophenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110384934
N-(4-bromo-3-methylphenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 110685830
N-(4-bromo-3-methylphenyl)-2-hydroxypropanamide
CID 82132450
2-bromo-N-(4-bromo-3-methylphenyl)propanamide
CID 12708491
2-bromo-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 107813644
N-[4-(diethylamino)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110384925

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (CID 110385307) is N-(4-bromo-3-methylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is Cc1cc(NC(=O)c2nn3c(C(C)C)nnc3s2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The InChIKey is LJOHZBYFCOHDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5OS/c1-7(2)11-17-18-14-20(11)19-13(22-14)12(21)16-9-4-5-10(15)8(3)6-9/h4-7H,1-3H3,(H,16,21).
What are the key properties of N-(4-bromo-3-methylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
N-(4-bromo-3-methylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide has a molecular weight of 380.27 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is sourced from PubChem (CID 110385307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).