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

C20H21BrN4O3S2 — CID 162671520

IUPAC2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylsulfonylacetamide
SMILESCCCS(=O)(=O)NC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C20H21BrN4O3S2/c1-2-11-30(27,28)24-18(26)12-29-20-23-22-19(21)25(20)17-10-9-14(13-7-8-13)15-5-3-4-6-16(15)17/h3-6,9-10,13H,2,7-8,11-12H2,1H3,(H,24,26)
InChIKeyXBYHEKDNDNCMHR-UHFFFAOYSA-N
MW509.45 g/mol
LogP4.01
Rot. Bonds8

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

2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylsulfonylacetamide (PubChem CID 162671520) has the molecular formula C20H21BrN4O3S2 and a molecular weight of 509.45 g/mol. Its IUPAC name is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylsulfonylacetamide.

Molecular Properties

Compound Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylsulfonylacetamide
PubChem CID162671520
Molecular FormulaC20H21BrN4O3S2
Molecular Weight509.45 g/mol
Exact Mass508.02
IUPAC Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylsulfonylacetamide
SMILESCCCS(=O)(=O)NC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C20H21BrN4O3S2/c1-2-11-30(27,28)24-18(26)12-29-20-23-22-19(21)25(20)17-10-9-14(13-7-8-13)15-5-3-4-6-16(15)17/h3-6,9-10,13H,2,7-8,11-12H2,1H3,(H,24,26)
InChIKeyXBYHEKDNDNCMHR-UHFFFAOYSA-N
XLogP4.01
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.45
LogP ≤ 54.01
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-(4-tert-butylphenyl)sulfonylacetamide
CID 162654187
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
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
methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 59763691
CID 89085992
CID 89085992
4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;deuterium monohydride;methane;methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl propanoate
CID 160539210
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
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
bis(2-[[5-bromo-4-(2-chloro-4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);methane
CID 162139285

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-propylsulfonylacetamide?
The IUPAC name of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylsulfonylacetamide (CID 162671520) is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylsulfonylacetamide.
What is the SMILES notation for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylsulfonylacetamide?
The canonical SMILES for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylsulfonylacetamide is CCCS(=O)(=O)NC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.
What is the InChIKey of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylsulfonylacetamide?
The InChIKey is XBYHEKDNDNCMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3S2/c1-2-11-30(27,28)24-18(26)12-29-20-23-22-19(21)25(20)17-10-9-14(13-7-8-13)15-5-3-4-6-16(15)17/h3-6,9-10,13H,2,7-8,11-12H2,1H3,(H,24,26).
What are the key properties of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylsulfonylacetamide?
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylsulfonylacetamide has a molecular weight of 509.45 g/mol, XLogP of 4.01, 8 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-propylsulfonylacetamide is sourced from PubChem (CID 162671520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).