2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone

C20H20BrN5O3S2 — CID 167864977

IUPAC2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(-c4ccccc4Br)n3N)ccc21
InChIInChI=1S/C20H20BrN5O3S2/c1-2-31(28,29)25-10-9-13-11-14(7-8-17(13)25)18(27)12-30-20-24-23-19(26(20)22)15-5-3-4-6-16(15)21/h3-8,11H,2,9-10,12,22H2,1H3
InChIKeyCPWUUFTXBJPTNA-UHFFFAOYSA-N
MW522.45 g/mol
LogP3.11
Rot. Bonds7

About 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone

2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone (PubChem CID 167864977) has the molecular formula C20H20BrN5O3S2 and a molecular weight of 522.45 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone
PubChem CID167864977
Molecular FormulaC20H20BrN5O3S2
Molecular Weight522.45 g/mol
Exact Mass521.02
IUPAC Name2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(-c4ccccc4Br)n3N)ccc21
InChIInChI=1S/C20H20BrN5O3S2/c1-2-31(28,29)25-10-9-13-11-14(7-8-17(13)25)18(27)12-30-20-24-23-19(26(20)22)15-5-3-4-6-16(15)21/h3-8,11H,2,9-10,12,22H2,1H3
InChIKeyCPWUUFTXBJPTNA-UHFFFAOYSA-N
XLogP3.11
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone?
The IUPAC name of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone (CID 167864977) is 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone.
What is the SMILES notation for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone?
The canonical SMILES for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone is CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(-c4ccccc4Br)n3N)ccc21.
What is the InChIKey of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone?
The InChIKey is CPWUUFTXBJPTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O3S2/c1-2-31(28,29)25-10-9-13-11-14(7-8-17(13)25)18(27)12-30-20-24-23-19(26(20)22)15-5-3-4-6-16(15)21/h3-8,11H,2,9-10,12,22H2,1H3.
What are the key properties of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone?
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone has a molecular weight of 522.45 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone is sourced from PubChem (CID 167864977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).