1-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]imidazolidin-2-one

C9H13N5O2S — CID 8977698

IUPAC1-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]imidazolidin-2-one
SMILESC[C@H](Sc1nncn1C)C(=O)N1CCNC1=O
InChIInChI=1S/C9H13N5O2S/c1-6(17-9-12-11-5-13(9)2)7(15)14-4-3-10-8(14)16/h5-6H,3-4H2,1-2H3,(H,10,16)/t6-/m0/s1
InChIKeyLSAISKPXTDMDTL-LURJTMIESA-N
MW255.30 g/mol
LogP-0.15
Rot. Bonds3

About 1-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]imidazolidin-2-one

1-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]imidazolidin-2-one (PubChem CID 8977698) has the molecular formula C9H13N5O2S and a molecular weight of 255.30 g/mol. Its IUPAC name is 1-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]imidazolidin-2-one
PubChem CID8977698
Molecular FormulaC9H13N5O2S
Molecular Weight255.30 g/mol
Exact Mass255.08
IUPAC Name1-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]imidazolidin-2-one
SMILESC[C@H](Sc1nncn1C)C(=O)N1CCNC1=O
InChIInChI=1S/C9H13N5O2S/c1-6(17-9-12-11-5-13(9)2)7(15)14-4-3-10-8(14)16/h5-6H,3-4H2,1-2H3,(H,10,16)/t6-/m0/s1
InChIKeyLSAISKPXTDMDTL-LURJTMIESA-N
XLogP-0.15
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]imidazolidin-2-one?
The IUPAC name of 1-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]imidazolidin-2-one (CID 8977698) is 1-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]imidazolidin-2-one.
What is the SMILES notation for 1-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]imidazolidin-2-one?
The canonical SMILES for 1-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]imidazolidin-2-one is C[C@H](Sc1nncn1C)C(=O)N1CCNC1=O.
What is the InChIKey of 1-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]imidazolidin-2-one?
The InChIKey is LSAISKPXTDMDTL-LURJTMIESA-N. The full InChI is InChI=1S/C9H13N5O2S/c1-6(17-9-12-11-5-13(9)2)7(15)14-4-3-10-8(14)16/h5-6H,3-4H2,1-2H3,(H,10,16)/t6-/m0/s1.
What are the key properties of 1-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]imidazolidin-2-one?
1-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]imidazolidin-2-one has a molecular weight of 255.30 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]imidazolidin-2-one is sourced from PubChem (CID 8977698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).