(2S)-1-pyrrolidin-1-yl-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one

C13H22N6O — CID 124756386

IUPAC(2S)-1-pyrrolidin-1-yl-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCCC1)N1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C13H22N6O/c1-11(12(20)18-4-2-3-5-18)17-6-8-19(9-7-17)13-14-10-15-16-13/h10-11H,2-9H2,1H3,(H,14,15,16)/t11-/m0/s1
InChIKeySODPQYFUEUBBSO-NSHDSACASA-N
MW278.36 g/mol
LogP-0.06
Rot. Bonds3

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

(2S)-1-pyrrolidin-1-yl-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one (PubChem CID 124756386) has the molecular formula C13H22N6O and a molecular weight of 278.36 g/mol. Its IUPAC name is (2S)-1-pyrrolidin-1-yl-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-pyrrolidin-1-yl-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
PubChem CID124756386
Molecular FormulaC13H22N6O
Molecular Weight278.36 g/mol
Exact Mass278.19
IUPAC Name(2S)-1-pyrrolidin-1-yl-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCCC1)N1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C13H22N6O/c1-11(12(20)18-4-2-3-5-18)17-6-8-19(9-7-17)13-14-10-15-16-13/h10-11H,2-9H2,1H3,(H,14,15,16)/t11-/m0/s1
InChIKeySODPQYFUEUBBSO-NSHDSACASA-N
XLogP-0.06
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 7785039
2-(dimethylamino)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one;formic acid
CID 154905343
1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 141318848
(2R)-2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 124752724
2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 136563355
2-[4-(2-fluorophenyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 46043420
2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 84593441
1-(1H-1,2,4-triazol-5-yl)piperidine-4-carboxylic acid
CID 175941720
(2R)-2-[4-[(1-ethylimidazol-2-yl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 95280328
(2S)-1-(azepan-1-yl)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 95273427
(2S)-1-(azepan-1-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
CID 95320713
5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazin-1-yl]pyridine-2-carbonitrile
CID 86778895

Frequently Asked Questions

What is the IUPAC name of (2S)-1-pyrrolidin-1-yl-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-1-pyrrolidin-1-yl-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one (CID 124756386) is (2S)-1-pyrrolidin-1-yl-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-1-pyrrolidin-1-yl-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-1-pyrrolidin-1-yl-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one is C[C@@H](C(=O)N1CCCC1)N1CCN(c2ncn[nH]2)CC1.
What is the InChIKey of (2S)-1-pyrrolidin-1-yl-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one?
The InChIKey is SODPQYFUEUBBSO-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N6O/c1-11(12(20)18-4-2-3-5-18)17-6-8-19(9-7-17)13-14-10-15-16-13/h10-11H,2-9H2,1H3,(H,14,15,16)/t11-/m0/s1.
What are the key properties of (2S)-1-pyrrolidin-1-yl-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one?
(2S)-1-pyrrolidin-1-yl-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one has a molecular weight of 278.36 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-pyrrolidin-1-yl-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 124756386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).