2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide

C27H27BrN4O3S2 — CID 162654187

IUPAC2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC(=O)CSc2nnc(Br)n2-c2ccc(C3CC3)c3ccccc23)cc1
InChIInChI=1S/C27H27BrN4O3S2/c1-27(2,3)18-10-12-19(13-11-18)37(34,35)31-24(33)16-36-26-30-29-25(28)32(26)23-15-14-20(17-8-9-17)21-6-4-5-7-22(21)23/h4-7,10-15,17H,8-9,16H2,1-3H3,(H,31,33)
InChIKeyZDTFMSFGIGUMJQ-UHFFFAOYSA-N
MW599.58 g/mol
LogP5.96
Rot. Bonds7

About 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide

2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide (PubChem CID 162654187) has the molecular formula C27H27BrN4O3S2 and a molecular weight of 599.58 g/mol. Its IUPAC name is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide
PubChem CID162654187
Molecular FormulaC27H27BrN4O3S2
Molecular Weight599.58 g/mol
Exact Mass598.07
IUPAC Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC(=O)CSc2nnc(Br)n2-c2ccc(C3CC3)c3ccccc23)cc1
InChIInChI=1S/C27H27BrN4O3S2/c1-27(2,3)18-10-12-19(13-11-18)37(34,35)31-24(33)16-36-26-30-29-25(28)32(26)23-15-14-20(17-8-9-17)21-6-4-5-7-22(21)23/h4-7,10-15,17H,8-9,16H2,1-3H3,(H,31,33)
InChIKeyZDTFMSFGIGUMJQ-UHFFFAOYSA-N
XLogP5.96
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.58
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylsulfonylacetamide
CID 162671520
CID 131844925
CID 131844925
bromo 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 91527510
2-[[5-bromo-4-(5-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 59223210
2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]sulfonylacetamide
CID 171343007
5-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-4-oxopentanoic acid
CID 58491004
2-[[5-benzyl-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxopropyl)acetamide
CID 90726939
calcium;potassium;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate;tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid);hydride;piperazine
CID 159801609
methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 59763691
2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3,5-difluorophenyl)sulfonylacetamide
CID 171346978
CID 89085992
CID 89085992
4-[[2-[[5-bromo-4-(4-cyclopropyl-7-ethoxynaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid
CID 71727444

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide?
The IUPAC name of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide (CID 162654187) is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide.
What is the SMILES notation for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide?
The canonical SMILES for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide is CC(C)(C)c1ccc(S(=O)(=O)NC(=O)CSc2nnc(Br)n2-c2ccc(C3CC3)c3ccccc23)cc1.
What is the InChIKey of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide?
The InChIKey is ZDTFMSFGIGUMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN4O3S2/c1-27(2,3)18-10-12-19(13-11-18)37(34,35)31-24(33)16-36-26-30-29-25(28)32(26)23-15-14-20(17-8-9-17)21-6-4-5-7-22(21)23/h4-7,10-15,17H,8-9,16H2,1-3H3,(H,31,33).
What are the key properties of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide?
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide has a molecular weight of 599.58 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide is sourced from PubChem (CID 162654187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).