(2S)-1-(2-methyl-1H-indol-3-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one

C17H15N5OS — CID 41351952

IUPAC(2S)-1-(2-methyl-1H-indol-3-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nc2ncccn2n1
InChIInChI=1S/C17H15N5OS/c1-10-14(12-6-3-4-7-13(12)19-10)15(23)11(2)24-17-20-16-18-8-5-9-22(16)21-17/h3-9,11,19H,1-2H3/t11-/m0/s1
InChIKeyQONHXHMPNKCMRR-NSHDSACASA-N
MW337.41 g/mol
LogP3.28
Rot. Bonds4

About (2S)-1-(2-methyl-1H-indol-3-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one

(2S)-1-(2-methyl-1H-indol-3-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one (PubChem CID 41351952) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is (2S)-1-(2-methyl-1H-indol-3-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(2-methyl-1H-indol-3-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
PubChem CID41351952
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name(2S)-1-(2-methyl-1H-indol-3-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nc2ncccn2n1
InChIInChI=1S/C17H15N5OS/c1-10-14(12-6-3-4-7-13(12)19-10)15(23)11(2)24-17-20-16-18-8-5-9-22(16)21-17/h3-9,11,19H,1-2H3/t11-/m0/s1
InChIKeyQONHXHMPNKCMRR-NSHDSACASA-N
XLogP3.28
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methyl-1H-indol-3-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one?
The IUPAC name of (2S)-1-(2-methyl-1H-indol-3-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one (CID 41351952) is (2S)-1-(2-methyl-1H-indol-3-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one.
What is the SMILES notation for (2S)-1-(2-methyl-1H-indol-3-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one?
The canonical SMILES for (2S)-1-(2-methyl-1H-indol-3-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one is Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nc2ncccn2n1.
What is the InChIKey of (2S)-1-(2-methyl-1H-indol-3-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one?
The InChIKey is QONHXHMPNKCMRR-NSHDSACASA-N. The full InChI is InChI=1S/C17H15N5OS/c1-10-14(12-6-3-4-7-13(12)19-10)15(23)11(2)24-17-20-16-18-8-5-9-22(16)21-17/h3-9,11,19H,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-(2-methyl-1H-indol-3-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one?
(2S)-1-(2-methyl-1H-indol-3-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one has a molecular weight of 337.41 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methyl-1H-indol-3-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one is sourced from PubChem (CID 41351952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).