N-(5-bromo-2-pyridinyl)-2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H18BrN5OS2 — CID 19718245

IUPACN-(5-bromo-2-pyridinyl)-2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(-c2nnc(SCC(=O)Nc3ccc(Br)cn3)n2C(C)C)cs1
InChIInChI=1S/C17H18BrN5OS2/c1-10(2)23-16(12-6-11(3)25-8-12)21-22-17(23)26-9-15(24)20-14-5-4-13(18)7-19-14/h4-8,10H,9H2,1-3H3,(H,19,20,24)
InChIKeyWLMRRZLKIFVQPT-UHFFFAOYSA-N
MW452.40 g/mol
LogP4.78
Rot. Bonds6

About N-(5-bromo-2-pyridinyl)-2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-bromo-2-pyridinyl)-2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19718245) has the molecular formula C17H18BrN5OS2 and a molecular weight of 452.40 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19718245
Molecular FormulaC17H18BrN5OS2
Molecular Weight452.40 g/mol
Exact Mass451.01
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(-c2nnc(SCC(=O)Nc3ccc(Br)cn3)n2C(C)C)cs1
InChIInChI=1S/C17H18BrN5OS2/c1-10(2)23-16(12-6-11(3)25-8-12)21-22-17(23)26-9-15(24)20-14-5-4-13(18)7-19-14/h4-8,10H,9H2,1-3H3,(H,19,20,24)
InChIKeyWLMRRZLKIFVQPT-UHFFFAOYSA-N
XLogP4.78
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-bromo-2-pyridinyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722029
2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide
CID 19725300
2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19718227
N-(3-methoxyphenyl)-2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718186
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718121
methyl 4-ethyl-5-methyl-2-[[2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19718132
N-(5-bromo-2-pyridinyl)-2-[[5-(5-ethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718840
N-(5-bromo-2-pyridinyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730184
2-[[2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 19720647
N-(3,4-dichlorophenyl)-2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720615
N-(2-ethoxyphenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719098
N-(5-bromo-2-pyridinyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19721291

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19718245) is N-(5-bromo-2-pyridinyl)-2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(-c2nnc(SCC(=O)Nc3ccc(Br)cn3)n2C(C)C)cs1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WLMRRZLKIFVQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5OS2/c1-10(2)23-16(12-6-11(3)25-8-12)21-22-17(23)26-9-15(24)20-14-5-4-13(18)7-19-14/h4-8,10H,9H2,1-3H3,(H,19,20,24).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-bromo-2-pyridinyl)-2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 452.40 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19718245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).