(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide

C13H20N4O — CID 34948207

IUPAC(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](C(=O)NCCC1=CCCCC1)n1cncn1
InChIInChI=1S/C13H20N4O/c1-11(17-10-14-9-16-17)13(18)15-8-7-12-5-3-2-4-6-12/h5,9-11H,2-4,6-8H2,1H3,(H,15,18)/t11-/m0/s1
InChIKeyIQYBUYRKNZFCOP-NSHDSACASA-N
MW248.33 g/mol
LogP1.85
Rot. Bonds5

About (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 34948207) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID34948207
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](C(=O)NCCC1=CCCCC1)n1cncn1
InChIInChI=1S/C13H20N4O/c1-11(17-10-14-9-16-17)13(18)15-8-7-12-5-3-2-4-6-12/h5,9-11H,2-4,6-8H2,1H3,(H,15,18)/t11-/m0/s1
InChIKeyIQYBUYRKNZFCOP-NSHDSACASA-N
XLogP1.85
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 34948207) is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide is C[C@@H](C(=O)NCCC1=CCCCC1)n1cncn1.
What is the InChIKey of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is IQYBUYRKNZFCOP-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N4O/c1-11(17-10-14-9-16-17)13(18)15-8-7-12-5-3-2-4-6-12/h5,9-11H,2-4,6-8H2,1H3,(H,15,18)/t11-/m0/s1.
What are the key properties of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 248.33 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 34948207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).