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

C20H21BrN4O3S2 — CID 162649994

IUPAC2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylsulfonylacetamide
SMILESCC(C)S(=O)(=O)NC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C20H21BrN4O3S2/c1-12(2)30(27,28)24-18(26)11-29-20-23-22-19(21)25(20)17-10-9-14(13-7-8-13)15-5-3-4-6-16(15)17/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,24,26)
InChIKeyOHCRJKZCWOUTIH-UHFFFAOYSA-N
MW509.45 g/mol
LogP4.01
Rot. Bonds7

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

2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylsulfonylacetamide (PubChem CID 162649994) 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-propan-2-ylsulfonylacetamide.

Molecular Properties

Compound Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylsulfonylacetamide
PubChem CID162649994
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-propan-2-ylsulfonylacetamide
SMILESCC(C)S(=O)(=O)NC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C20H21BrN4O3S2/c1-12(2)30(27,28)24-18(26)11-29-20-23-22-19(21)25(20)17-10-9-14(13-7-8-13)15-5-3-4-6-16(15)17/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,24,26)
InChIKeyOHCRJKZCWOUTIH-UHFFFAOYSA-N
XLogP4.01
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
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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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-propan-2-ylsulfonylacetamide?
The IUPAC name of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylsulfonylacetamide (CID 162649994) is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylsulfonylacetamide.
What is the SMILES notation for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylsulfonylacetamide?
The canonical SMILES for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylsulfonylacetamide is CC(C)S(=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-propan-2-ylsulfonylacetamide?
The InChIKey is OHCRJKZCWOUTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3S2/c1-12(2)30(27,28)24-18(26)11-29-20-23-22-19(21)25(20)17-10-9-14(13-7-8-13)15-5-3-4-6-16(15)17/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(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-propan-2-ylsulfonylacetamide?
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylsulfonylacetamide has a molecular weight of 509.45 g/mol, XLogP of 4.01, 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-propan-2-ylsulfonylacetamide is sourced from PubChem (CID 162649994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).