(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one

C13H13N5OS — CID 8010233

IUPAC(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
SMILESC[C@H](Sc1n[nH]c(N)n1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C13H13N5OS/c1-7(20-13-16-12(14)17-18-13)11(19)9-6-15-10-5-3-2-4-8(9)10/h2-7,15H,1H3,(H3,14,16,17,18)/t7-/m0/s1
InChIKeyHDPCHPBIABFDMK-ZETCQYMHSA-N
MW287.35 g/mol
LogP2.23
Rot. Bonds4

About (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one

(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one (PubChem CID 8010233) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
PubChem CID8010233
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Name(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
SMILESC[C@H](Sc1n[nH]c(N)n1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C13H13N5OS/c1-7(20-13-16-12(14)17-18-13)11(19)9-6-15-10-5-3-2-4-8(9)10/h2-7,15H,1H3,(H3,14,16,17,18)/t7-/m0/s1
InChIKeyHDPCHPBIABFDMK-ZETCQYMHSA-N
XLogP2.23
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

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(2S)-2-(2-fluorophenyl)sulfanyl-1-(1H-indol-3-yl)propan-1-one
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CID 8010528
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
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CID 7712338
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CID 2639060
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CID 7883474
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone
CID 42915336
2-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 42987054
3-ethyl-2-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 7875954
1-(1H-indol-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one?
The IUPAC name of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one (CID 8010233) is (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one is C[C@H](Sc1n[nH]c(N)n1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one?
The InChIKey is HDPCHPBIABFDMK-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-7(20-13-16-12(14)17-18-13)11(19)9-6-15-10-5-3-2-4-8(9)10/h2-7,15H,1H3,(H3,14,16,17,18)/t7-/m0/s1.
What are the key properties of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one?
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one has a molecular weight of 287.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 8010233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).