4-benzyl-3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one

C21H20N4O2S — CID 27348189

IUPAC4-benzyl-3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1n[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C21H20N4O2S/c1-13-18(16-10-6-7-11-17(16)22-13)19(26)14(2)28-21-24-23-20(27)25(21)12-15-8-4-3-5-9-15/h3-11,14,22H,12H2,1-2H3,(H,23,27)/t14-/m0/s1
InChIKeyHRIVXLFDRNSVCS-AWEZNQCLSA-N
MW392.48 g/mol
LogP3.77
Rot. Bonds6

About 4-benzyl-3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one

4-benzyl-3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 27348189) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-benzyl-3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-benzyl-3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID27348189
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name4-benzyl-3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1n[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C21H20N4O2S/c1-13-18(16-10-6-7-11-17(16)22-13)19(26)14(2)28-21-24-23-20(27)25(21)12-15-8-4-3-5-9-15/h3-11,14,22H,12H2,1-2H3,(H,23,27)/t14-/m0/s1
InChIKeyHRIVXLFDRNSVCS-AWEZNQCLSA-N
XLogP3.77
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-benzyl-3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7681743
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7625622
(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
CID 8933148
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 9327457
(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 26167855
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7266216
(2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7263044
(2S)-1-(2-methyl-1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 9407831
(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7600434
1-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16511821
3-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 26682279
3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 26682281

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-benzyl-3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one (CID 27348189) is 4-benzyl-3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-benzyl-3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-benzyl-3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one is Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1n[nH]c(=O)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is HRIVXLFDRNSVCS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-13-18(16-10-6-7-11-17(16)22-13)19(26)14(2)28-21-24-23-20(27)25(21)12-15-8-4-3-5-9-15/h3-11,14,22H,12H2,1-2H3,(H,23,27)/t14-/m0/s1.
What are the key properties of 4-benzyl-3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one?
4-benzyl-3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 392.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 27348189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).