2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one

C20H20BrN5OS — CID 42976936

IUPAC2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
SMILESCC(Sc1nnc(-c2ccccc2Br)n1N)C(=O)N1c2ccccc2CC1C
InChIInChI=1S/C20H20BrN5OS/c1-12-11-14-7-3-6-10-17(14)25(12)19(27)13(2)28-20-24-23-18(26(20)22)15-8-4-5-9-16(15)21/h3-10,12-13H,11,22H2,1-2H3
InChIKeyRKTRJVAZPHZTSB-UHFFFAOYSA-N
MW458.39 g/mol
LogP3.88
Rot. Bonds4

About 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one

2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one (PubChem CID 42976936) has the molecular formula C20H20BrN5OS and a molecular weight of 458.39 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
PubChem CID42976936
Molecular FormulaC20H20BrN5OS
Molecular Weight458.39 g/mol
Exact Mass457.06
IUPAC Name2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
SMILESCC(Sc1nnc(-c2ccccc2Br)n1N)C(=O)N1c2ccccc2CC1C
InChIInChI=1S/C20H20BrN5OS/c1-12-11-14-7-3-6-10-17(14)25(12)19(27)13(2)28-20-24-23-18(26(20)22)15-8-4-5-9-16(15)21/h3-10,12-13H,11,22H2,1-2H3
InChIKeyRKTRJVAZPHZTSB-UHFFFAOYSA-N
XLogP3.88
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 9440720
(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 7273226
(2S)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 7272661
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 78846470
(2R)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7691861
(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one
CID 7365402
(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7646738
(2S)-2-(1-ethyltetrazol-5-yl)sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 40927689
(2S)-2-(1-ethyltetrazol-5-yl)sulfanyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 40927691
(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 7812757
(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 7812758
(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7262996

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one?
The IUPAC name of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one (CID 42976936) is 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one.
What is the SMILES notation for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one?
The canonical SMILES for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one is CC(Sc1nnc(-c2ccccc2Br)n1N)C(=O)N1c2ccccc2CC1C.
What is the InChIKey of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one?
The InChIKey is RKTRJVAZPHZTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5OS/c1-12-11-14-7-3-6-10-17(14)25(12)19(27)13(2)28-20-24-23-18(26(20)22)15-8-4-5-9-16(15)21/h3-10,12-13H,11,22H2,1-2H3.
What are the key properties of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one?
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one has a molecular weight of 458.39 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one is sourced from PubChem (CID 42976936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).