(2S)-3-amino-2-(4-butyltriazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one

C15H28N6O — CID 71138088

IUPAC(2S)-3-amino-2-(4-butyltriazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCCCc1cn([C@@H](CN)C(=O)N2CCN(CC)CC2)nn1
InChIInChI=1S/C15H28N6O/c1-3-5-6-13-12-21(18-17-13)14(11-16)15(22)20-9-7-19(4-2)8-10-20/h12,14H,3-11,16H2,1-2H3/t14-/m0/s1
InChIKeyBMPSONKJLCGBCN-AWEZNQCLSA-N
MW308.43 g/mol
LogP0.28
Rot. Bonds7

About (2S)-3-amino-2-(4-butyltriazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one

(2S)-3-amino-2-(4-butyltriazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 71138088) has the molecular formula C15H28N6O and a molecular weight of 308.43 g/mol. Its IUPAC name is (2S)-3-amino-2-(4-butyltriazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-3-amino-2-(4-butyltriazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID71138088
Molecular FormulaC15H28N6O
Molecular Weight308.43 g/mol
Exact Mass308.23
IUPAC Name(2S)-3-amino-2-(4-butyltriazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCCCc1cn([C@@H](CN)C(=O)N2CCN(CC)CC2)nn1
InChIInChI=1S/C15H28N6O/c1-3-5-6-13-12-21(18-17-13)14(11-16)15(22)20-9-7-19(4-2)8-10-20/h12,14H,3-11,16H2,1-2H3/t14-/m0/s1
InChIKeyBMPSONKJLCGBCN-AWEZNQCLSA-N
XLogP0.28
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-(4-butyltriazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-3-amino-2-(4-butyltriazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 71138088) is (2S)-3-amino-2-(4-butyltriazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-3-amino-2-(4-butyltriazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-3-amino-2-(4-butyltriazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one is CCCCc1cn([C@@H](CN)C(=O)N2CCN(CC)CC2)nn1.
What is the InChIKey of (2S)-3-amino-2-(4-butyltriazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is BMPSONKJLCGBCN-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H28N6O/c1-3-5-6-13-12-21(18-17-13)14(11-16)15(22)20-9-7-19(4-2)8-10-20/h12,14H,3-11,16H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-3-amino-2-(4-butyltriazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one?
(2S)-3-amino-2-(4-butyltriazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 308.43 g/mol, XLogP of 0.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-(4-butyltriazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 71138088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).