3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one

C15H22N6O — CID 99972068

IUPAC3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCCc1nccn1CCC(=O)N1CCC[C@H](c2ncn[nH]2)C1
InChIInChI=1S/C15H22N6O/c1-2-13-16-6-9-20(13)8-5-14(22)21-7-3-4-12(10-21)15-17-11-18-19-15/h6,9,11-12H,2-5,7-8,10H2,1H3,(H,17,18,19)/t12-/m0/s1
InChIKeyBGVFLJKUZGIHHP-LBPRGKRZSA-N
MW302.38 g/mol
LogP1.36
Rot. Bonds5

About 3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one

3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one (PubChem CID 99972068) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
PubChem CID99972068
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCCc1nccn1CCC(=O)N1CCC[C@H](c2ncn[nH]2)C1
InChIInChI=1S/C15H22N6O/c1-2-13-16-6-9-20(13)8-5-14(22)21-7-3-4-12(10-21)15-17-11-18-19-15/h6,9,11-12H,2-5,7-8,10H2,1H3,(H,17,18,19)/t12-/m0/s1
InChIKeyBGVFLJKUZGIHHP-LBPRGKRZSA-N
XLogP1.36
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one (CID 99972068) is 3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one is CCc1nccn1CCC(=O)N1CCC[C@H](c2ncn[nH]2)C1.
What is the InChIKey of 3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The InChIKey is BGVFLJKUZGIHHP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N6O/c1-2-13-16-6-9-20(13)8-5-14(22)21-7-3-4-12(10-21)15-17-11-18-19-15/h6,9,11-12H,2-5,7-8,10H2,1H3,(H,17,18,19)/t12-/m0/s1.
What are the key properties of 3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one has a molecular weight of 302.38 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 99972068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).