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

C25H21N5OS — CID 29461590

IUPAC(2R)-1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccccc1-n1c(S[C@H](C)C(=O)c2c[nH]c3ccccc23)nnc1-c1cccnc1
InChIInChI=1S/C25H21N5OS/c1-16-8-3-6-12-22(16)30-24(18-9-7-13-26-14-18)28-29-25(30)32-17(2)23(31)20-15-27-21-11-5-4-10-19(20)21/h3-15,17,27H,1-2H3/t17-/m1/s1
InChIKeyLEGDHKAKGBJVJB-QGZVFWFLSA-N
MW439.54 g/mol
LogP5.48
Rot. Bonds6

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

(2R)-1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 29461590) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is (2R)-1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID29461590
Molecular FormulaC25H21N5OS
Molecular Weight439.54 g/mol
Exact Mass439.15
IUPAC Name(2R)-1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccccc1-n1c(S[C@H](C)C(=O)c2c[nH]c3ccccc23)nnc1-c1cccnc1
InChIInChI=1S/C25H21N5OS/c1-16-8-3-6-12-22(16)30-24(18-9-7-13-26-14-18)28-29-25(30)32-17(2)23(31)20-15-27-21-11-5-4-10-19(20)21/h3-15,17,27H,1-2H3/t17-/m1/s1
InChIKeyLEGDHKAKGBJVJB-QGZVFWFLSA-N
XLogP5.48
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

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(2S)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
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(2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7814867
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CID 16536255
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CID 55418886
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CID 40798460
N-(3-methyl-1,2-oxazol-5-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46688276
(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-indol-3-yl)propan-1-one
CID 7877799
(2S)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2549657
methyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate
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(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (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) is (2R)-1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is Cc1ccccc1-n1c(S[C@H](C)C(=O)c2c[nH]c3ccccc23)nnc1-c1cccnc1.
What is the InChIKey of (2R)-1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is LEGDHKAKGBJVJB-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H21N5OS/c1-16-8-3-6-12-22(16)30-24(18-9-7-13-26-14-18)28-29-25(30)32-17(2)23(31)20-15-27-21-11-5-4-10-19(20)21/h3-15,17,27H,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2R)-1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 439.54 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 29461590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).