N-(4-bromo-2-chlorophenyl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H16BrClN4OS2 — CID 46670020

IUPACN-(4-bromo-2-chlorophenyl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cc2cccs2)n1C1CC1)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C18H16BrClN4OS2/c19-11-3-6-15(14(20)8-11)21-17(25)10-27-18-23-22-16(24(18)12-4-5-12)9-13-2-1-7-26-13/h1-3,6-8,12H,4-5,9-10H2,(H,21,25)
InChIKeyIINUXMVKEQCIRW-UHFFFAOYSA-N
MW483.84 g/mol
LogP5.41
Rot. Bonds7

About N-(4-bromo-2-chlorophenyl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromo-2-chlorophenyl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 46670020) has the molecular formula C18H16BrClN4OS2 and a molecular weight of 483.84 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID46670020
Molecular FormulaC18H16BrClN4OS2
Molecular Weight483.84 g/mol
Exact Mass481.96
IUPAC NameN-(4-bromo-2-chlorophenyl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cc2cccs2)n1C1CC1)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C18H16BrClN4OS2/c19-11-3-6-15(14(20)8-11)21-17(25)10-27-18-23-22-16(24(18)12-4-5-12)9-13-2-1-7-26-13/h1-3,6-8,12H,4-5,9-10H2,(H,21,25)
InChIKeyIINUXMVKEQCIRW-UHFFFAOYSA-N
XLogP5.41
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.84
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 8879074
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 7649390
N-(4-bromo-2-chlorophenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46694205
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 7662630
N-(1,3-benzodioxol-5-yl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7649402
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4789835
N-(4-bromo-2-chlorophenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24579593
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 46822849
N-carbamoyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2623444
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 33479991
ethyl 4-cyclopropyl-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 27623540
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2623440

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 46670020) is N-(4-bromo-2-chlorophenyl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(Cc2cccs2)n1C1CC1)Nc1ccc(Br)cc1Cl.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IINUXMVKEQCIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN4OS2/c19-11-3-6-15(14(20)8-11)21-17(25)10-27-18-23-22-16(24(18)12-4-5-12)9-13-2-1-7-26-13/h1-3,6-8,12H,4-5,9-10H2,(H,21,25).
What are the key properties of N-(4-bromo-2-chlorophenyl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-2-chlorophenyl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 483.84 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 46670020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).