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

C19H19BrN4O3S2 — CID 162665560

IUPAC2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylsulfonylacetamide
SMILESCCS(=O)(=O)NC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C19H19BrN4O3S2/c1-2-29(26,27)23-17(25)11-28-19-22-21-18(20)24(19)16-10-9-13(12-7-8-12)14-5-3-4-6-15(14)16/h3-6,9-10,12H,2,7-8,11H2,1H3,(H,23,25)
InChIKeyGYYRNNGBCYJNPG-UHFFFAOYSA-N
MW495.42 g/mol
LogP3.62
Rot. Bonds7

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

2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylsulfonylacetamide (PubChem CID 162665560) has the molecular formula C19H19BrN4O3S2 and a molecular weight of 495.42 g/mol. Its IUPAC name is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylsulfonylacetamide.

Molecular Properties

Compound Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylsulfonylacetamide
PubChem CID162665560
Molecular FormulaC19H19BrN4O3S2
Molecular Weight495.42 g/mol
Exact Mass494.01
IUPAC Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylsulfonylacetamide
SMILESCCS(=O)(=O)NC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C19H19BrN4O3S2/c1-2-29(26,27)23-17(25)11-28-19-22-21-18(20)24(19)16-10-9-13(12-7-8-12)14-5-3-4-6-15(14)16/h3-6,9-10,12H,2,7-8,11H2,1H3,(H,23,25)
InChIKeyGYYRNNGBCYJNPG-UHFFFAOYSA-N
XLogP3.62
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 53.62
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-ethylsulfonylacetamide?
The IUPAC name of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylsulfonylacetamide (CID 162665560) is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylsulfonylacetamide.
What is the SMILES notation for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylsulfonylacetamide?
The canonical SMILES for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylsulfonylacetamide is CCS(=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-ethylsulfonylacetamide?
The InChIKey is GYYRNNGBCYJNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O3S2/c1-2-29(26,27)23-17(25)11-28-19-22-21-18(20)24(19)16-10-9-13(12-7-8-12)14-5-3-4-6-15(14)16/h3-6,9-10,12H,2,7-8,11H2,1H3,(H,23,25).
What are the key properties of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylsulfonylacetamide?
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylsulfonylacetamide has a molecular weight of 495.42 g/mol, XLogP of 3.62, 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-ethylsulfonylacetamide is sourced from PubChem (CID 162665560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).