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

C21H23BrN4O3S2 — CID 162647581

IUPAC2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylsulfonylacetamide
SMILESCC(C)(C)S(=O)(=O)NC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C21H23BrN4O3S2/c1-21(2,3)31(28,29)25-18(27)12-30-20-24-23-19(22)26(20)17-11-10-14(13-8-9-13)15-6-4-5-7-16(15)17/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,25,27)
InChIKeyKETBHQLCTUOWED-UHFFFAOYSA-N
MW523.48 g/mol
LogP4.40
Rot. Bonds6

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

2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylsulfonylacetamide (PubChem CID 162647581) has the molecular formula C21H23BrN4O3S2 and a molecular weight of 523.48 g/mol. Its IUPAC name is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylsulfonylacetamide.

Molecular Properties

Compound Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylsulfonylacetamide
PubChem CID162647581
Molecular FormulaC21H23BrN4O3S2
Molecular Weight523.48 g/mol
Exact Mass522.04
IUPAC Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylsulfonylacetamide
SMILESCC(C)(C)S(=O)(=O)NC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C21H23BrN4O3S2/c1-21(2,3)31(28,29)25-18(27)12-30-20-24-23-19(22)26(20)17-11-10-14(13-8-9-13)15-6-4-5-7-16(15)17/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,25,27)
InChIKeyKETBHQLCTUOWED-UHFFFAOYSA-N
XLogP4.40
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.48
LogP ≤ 54.40
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-tert-butylsulfonylacetamide?
The IUPAC name of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylsulfonylacetamide (CID 162647581) is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylsulfonylacetamide.
What is the SMILES notation for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylsulfonylacetamide?
The canonical SMILES for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylsulfonylacetamide is CC(C)(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-tert-butylsulfonylacetamide?
The InChIKey is KETBHQLCTUOWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O3S2/c1-21(2,3)31(28,29)25-18(27)12-30-20-24-23-19(22)26(20)17-11-10-14(13-8-9-13)15-6-4-5-7-16(15)17/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,25,27).
What are the key properties of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylsulfonylacetamide?
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylsulfonylacetamide has a molecular weight of 523.48 g/mol, XLogP of 4.40, 6 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-tert-butylsulfonylacetamide is sourced from PubChem (CID 162647581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).