(2S)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one

C9H14N4OS — CID 7785039

IUPAC(2S)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
SMILESC[C@H](Sc1ncn[nH]1)C(=O)N1CCCC1
InChIInChI=1S/C9H14N4OS/c1-7(15-9-10-6-11-12-9)8(14)13-4-2-3-5-13/h6-7H,2-5H2,1H3,(H,10,11,12)/t7-/m0/s1
InChIKeyWJYPAKUSQXQBIK-ZETCQYMHSA-N
MW226.30 g/mol
LogP0.91
Rot. Bonds3

About (2S)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one

(2S)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one (PubChem CID 7785039) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is (2S)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
PubChem CID7785039
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC Name(2S)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
SMILESC[C@H](Sc1ncn[nH]1)C(=O)N1CCCC1
InChIInChI=1S/C9H14N4OS/c1-7(15-9-10-6-11-12-9)8(14)13-4-2-3-5-13/h6-7H,2-5H2,1H3,(H,10,11,12)/t7-/m0/s1
InChIKeyWJYPAKUSQXQBIK-ZETCQYMHSA-N
XLogP0.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(2S)-1-pyrrolidin-1-yl-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 124756386
1,3-dimorpholin-4-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propane-1,3-dione
CID 3600623
1-(azepan-1-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 86790582
(2R)-2-(4-methylphenyl)sulfanyl-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 125156991
(2R)-1-piperidin-1-yl-2-pyridin-4-ylsulfanylpropan-1-one
CID 125142459
1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 43412578
(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
CID 28771690
(2R)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785038
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-1-carboxamide
CID 103912454
(2R)-2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 39074926
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 17405667
(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 92662148

Frequently Asked Questions

What is the IUPAC name of (2S)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one?
The IUPAC name of (2S)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one (CID 7785039) is (2S)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one.
What is the SMILES notation for (2S)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one?
The canonical SMILES for (2S)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one is C[C@H](Sc1ncn[nH]1)C(=O)N1CCCC1.
What is the InChIKey of (2S)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one?
The InChIKey is WJYPAKUSQXQBIK-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-7(15-9-10-6-11-12-9)8(14)13-4-2-3-5-13/h6-7H,2-5H2,1H3,(H,10,11,12)/t7-/m0/s1.
What are the key properties of (2S)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one?
(2S)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one has a molecular weight of 226.30 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one is sourced from PubChem (CID 7785039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).