(2S)-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide

C8H13N5O2S — CID 46982752

IUPAC(2S)-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide
SMILESCc1nc(SCC(=O)N[C@@H](C)C(N)=O)n[nH]1
InChIInChI=1S/C8H13N5O2S/c1-4(7(9)15)10-6(14)3-16-8-11-5(2)12-13-8/h4H,3H2,1-2H3,(H2,9,15)(H,10,14)(H,11,12,13)/t4-/m0/s1
InChIKeyXUISDSJPERYIDG-BYPYZUCNSA-N
MW243.29 g/mol
LogP-0.80
Rot. Bonds5

About (2S)-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide

(2S)-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide (PubChem CID 46982752) has the molecular formula C8H13N5O2S and a molecular weight of 243.29 g/mol. Its IUPAC name is (2S)-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide
PubChem CID46982752
Molecular FormulaC8H13N5O2S
Molecular Weight243.29 g/mol
Exact Mass243.08
IUPAC Name(2S)-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide
SMILESCc1nc(SCC(=O)N[C@@H](C)C(N)=O)n[nH]1
InChIInChI=1S/C8H13N5O2S/c1-4(7(9)15)10-6(14)3-16-8-11-5(2)12-13-8/h4H,3H2,1-2H3,(H2,9,15)(H,10,14)(H,11,12,13)/t4-/m0/s1
InChIKeyXUISDSJPERYIDG-BYPYZUCNSA-N
XLogP-0.80
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide?
The IUPAC name of (2S)-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide (CID 46982752) is (2S)-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide.
What is the SMILES notation for (2S)-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide?
The canonical SMILES for (2S)-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide is Cc1nc(SCC(=O)N[C@@H](C)C(N)=O)n[nH]1.
What is the InChIKey of (2S)-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide?
The InChIKey is XUISDSJPERYIDG-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H13N5O2S/c1-4(7(9)15)10-6(14)3-16-8-11-5(2)12-13-8/h4H,3H2,1-2H3,(H2,9,15)(H,10,14)(H,11,12,13)/t4-/m0/s1.
What are the key properties of (2S)-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide?
(2S)-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide has a molecular weight of 243.29 g/mol, XLogP of -0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide is sourced from PubChem (CID 46982752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).