(2S)-2-imidazol-1-yl-N-[3-(triazol-1-yl)propyl]propanamide

C11H16N6O — CID 126444154

IUPAC(2S)-2-imidazol-1-yl-N-[3-(triazol-1-yl)propyl]propanamide
SMILESC[C@@H](C(=O)NCCCn1ccnn1)n1ccnc1
InChIInChI=1S/C11H16N6O/c1-10(16-7-4-12-9-16)11(18)13-3-2-6-17-8-5-14-15-17/h4-5,7-10H,2-3,6H2,1H3,(H,13,18)/t10-/m0/s1
InChIKeyVNBROJGWUSXNEF-JTQLQIEISA-N
MW248.29 g/mol
LogP0.24
Rot. Bonds6

About (2S)-2-imidazol-1-yl-N-[3-(triazol-1-yl)propyl]propanamide

(2S)-2-imidazol-1-yl-N-[3-(triazol-1-yl)propyl]propanamide (PubChem CID 126444154) has the molecular formula C11H16N6O and a molecular weight of 248.29 g/mol. Its IUPAC name is (2S)-2-imidazol-1-yl-N-[3-(triazol-1-yl)propyl]propanamide.

Molecular Properties

Compound Name(2S)-2-imidazol-1-yl-N-[3-(triazol-1-yl)propyl]propanamide
PubChem CID126444154
Molecular FormulaC11H16N6O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name(2S)-2-imidazol-1-yl-N-[3-(triazol-1-yl)propyl]propanamide
SMILESC[C@@H](C(=O)NCCCn1ccnn1)n1ccnc1
InChIInChI=1S/C11H16N6O/c1-10(16-7-4-12-9-16)11(18)13-3-2-6-17-8-5-14-15-17/h4-5,7-10H,2-3,6H2,1H3,(H,13,18)/t10-/m0/s1
InChIKeyVNBROJGWUSXNEF-JTQLQIEISA-N
XLogP0.24
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-imidazol-1-yl-N-[3-(triazol-1-yl)propyl]propanamide?
The IUPAC name of (2S)-2-imidazol-1-yl-N-[3-(triazol-1-yl)propyl]propanamide (CID 126444154) is (2S)-2-imidazol-1-yl-N-[3-(triazol-1-yl)propyl]propanamide.
What is the SMILES notation for (2S)-2-imidazol-1-yl-N-[3-(triazol-1-yl)propyl]propanamide?
The canonical SMILES for (2S)-2-imidazol-1-yl-N-[3-(triazol-1-yl)propyl]propanamide is C[C@@H](C(=O)NCCCn1ccnn1)n1ccnc1.
What is the InChIKey of (2S)-2-imidazol-1-yl-N-[3-(triazol-1-yl)propyl]propanamide?
The InChIKey is VNBROJGWUSXNEF-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16N6O/c1-10(16-7-4-12-9-16)11(18)13-3-2-6-17-8-5-14-15-17/h4-5,7-10H,2-3,6H2,1H3,(H,13,18)/t10-/m0/s1.
What are the key properties of (2S)-2-imidazol-1-yl-N-[3-(triazol-1-yl)propyl]propanamide?
(2S)-2-imidazol-1-yl-N-[3-(triazol-1-yl)propyl]propanamide has a molecular weight of 248.29 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-imidazol-1-yl-N-[3-(triazol-1-yl)propyl]propanamide is sourced from PubChem (CID 126444154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).