1-[(2S)-2-[(2R)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one

C15H25N5O — CID 95311304

IUPAC1-[(2S)-2-[(2R)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H]1[C@H]1CCCN1CCn1cncn1
InChIInChI=1S/C15H25N5O/c1-2-15(21)20-8-4-6-14(20)13-5-3-7-18(13)9-10-19-12-16-11-17-19/h11-14H,2-10H2,1H3/t13-,14+/m1/s1
InChIKeyQGPBFIWAVBNHIQ-KGLIPLIRSA-N
MW291.40 g/mol
LogP1.14
Rot. Bonds5

About 1-[(2S)-2-[(2R)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one

1-[(2S)-2-[(2R)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 95311304) has the molecular formula C15H25N5O and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-[(2S)-2-[(2R)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(2R)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID95311304
Molecular FormulaC15H25N5O
Molecular Weight291.40 g/mol
Exact Mass291.21
IUPAC Name1-[(2S)-2-[(2R)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H]1[C@H]1CCCN1CCn1cncn1
InChIInChI=1S/C15H25N5O/c1-2-15(21)20-8-4-6-14(20)13-5-3-7-18(13)9-10-19-12-16-11-17-19/h11-14H,2-10H2,1H3/t13-,14+/m1/s1
InChIKeyQGPBFIWAVBNHIQ-KGLIPLIRSA-N
XLogP1.14
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 97025089
1-[(2R)-2-methylpyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 143979250
2-[(2R)-2-[(2S)-1-propanoylpyrrolidin-2-yl]pyrrolidin-1-yl]acetamide
CID 95305600
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 98763927
N-methyl-1-[1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl]methanamine
CID 119928396
1-[(2R)-2-[(2S)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
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1-[(2R)-2-[(2R)-1-(2-thiophen-2-ylethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95758507
1-(3-methylpiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42938651
methyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate
CID 43410218
cyclopropyl-[(2R)-2-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 124851829
1-[(2S)-2-[(2S)-1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2R)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2S)-2-[(2R)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (CID 95311304) is 1-[(2S)-2-[(2R)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(2R)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-2-[(2R)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@H]1[C@H]1CCCN1CCn1cncn1.
What is the InChIKey of 1-[(2S)-2-[(2R)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is QGPBFIWAVBNHIQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H25N5O/c1-2-15(21)20-8-4-6-14(20)13-5-3-7-18(13)9-10-19-12-16-11-17-19/h11-14H,2-10H2,1H3/t13-,14+/m1/s1.
What are the key properties of 1-[(2S)-2-[(2R)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
1-[(2S)-2-[(2R)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 291.40 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2R)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95311304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).