(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

C19H19N5OS — CID 2608416

IUPAC(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCc1cc(C)n2c(S[C@@H](C)C(=O)c3c(C)[nH]c4ccccc34)nnc2n1
InChIInChI=1S/C19H19N5OS/c1-10-9-11(2)24-18(20-10)22-23-19(24)26-13(4)17(25)16-12(3)21-15-8-6-5-7-14(15)16/h5-9,13,21H,1-4H3/t13-/m0/s1
InChIKeyOGQQVKLINAMTHJ-ZDUSSCGKSA-N
MW365.46 g/mol
LogP3.89
Rot. Bonds4

About (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (PubChem CID 2608416) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
PubChem CID2608416
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCc1cc(C)n2c(S[C@@H](C)C(=O)c3c(C)[nH]c4ccccc34)nnc2n1
InChIInChI=1S/C19H19N5OS/c1-10-9-11(2)24-18(20-10)22-23-19(24)26-13(4)17(25)16-12(3)21-15-8-6-5-7-14(15)16/h5-9,13,21H,1-4H3/t13-/m0/s1
InChIKeyOGQQVKLINAMTHJ-ZDUSSCGKSA-N
XLogP3.89
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one with MolForge

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Related Compounds

(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 2086101
(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
(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7600434
(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
(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7416920
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 8633540
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
(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
(2S)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 9464726
(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
4-amino-2-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
CID 135739724

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The IUPAC name of (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (CID 2608416) is (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The canonical SMILES for (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is Cc1cc(C)n2c(S[C@@H](C)C(=O)c3c(C)[nH]c4ccccc34)nnc2n1.
What is the InChIKey of (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The InChIKey is OGQQVKLINAMTHJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19N5OS/c1-10-9-11(2)24-18(20-10)22-23-19(24)26-13(4)17(25)16-12(3)21-15-8-6-5-7-14(15)16/h5-9,13,21H,1-4H3/t13-/m0/s1.
What are the key properties of (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one has a molecular weight of 365.46 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 2608416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).