(2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C21H20N4OS — CID 7814867

IUPAC(2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccccc1-c1nnc(S[C@H](C)C(=O)c2c[nH]c3ccccc23)n1C
InChIInChI=1S/C21H20N4OS/c1-13-8-4-5-9-15(13)20-23-24-21(25(20)3)27-14(2)19(26)17-12-22-18-11-7-6-10-16(17)18/h4-12,14,22H,1-3H3/t14-/m1/s1
InChIKeyJUVYZTZJCIVJOY-CQSZACIVSA-N
MW376.49 g/mol
LogP4.64
Rot. Bonds5

About (2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 7814867) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is (2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID7814867
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name(2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccccc1-c1nnc(S[C@H](C)C(=O)c2c[nH]c3ccccc23)n1C
InChIInChI=1S/C21H20N4OS/c1-13-8-4-5-9-15(13)20-23-24-21(25(20)3)27-14(2)19(26)17-12-22-18-11-7-6-10-16(17)18/h4-12,14,22H,1-3H3/t14-/m1/s1
InChIKeyJUVYZTZJCIVJOY-CQSZACIVSA-N
XLogP4.64
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-(1H-indol-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 42888242
(2R)-1-(4-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7815390
1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone
CID 3988594
(2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 40585837
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 8723559
(2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone
CID 2454662
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 42984131
(2R)-1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 29461590
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(1H-indol-3-yl)propan-1-one
CID 111536944
3-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1H-indole
CID 5048396
(2S)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 7624014
(2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 7624016

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 7814867) is (2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is Cc1ccccc1-c1nnc(S[C@H](C)C(=O)c2c[nH]c3ccccc23)n1C.
What is the InChIKey of (2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is JUVYZTZJCIVJOY-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-13-8-4-5-9-15(13)20-23-24-21(25(20)3)27-14(2)19(26)17-12-22-18-11-7-6-10-16(17)18/h4-12,14,22H,1-3H3/t14-/m1/s1.
What are the key properties of (2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 376.49 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7814867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).