N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide

C13H20N4O2 — CID 133265823

IUPACN-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCC[C@H]1[C@H](NC(=O)CCn2cncn2)[C@H]2CCO[C@H]21
InChIInChI=1S/C13H20N4O2/c1-2-9-12(10-4-6-19-13(9)10)16-11(18)3-5-17-8-14-7-15-17/h7-10,12-13H,2-6H2,1H3,(H,16,18)/t9-,10+,12-,13-/m0/s1
InChIKeyCISIPTWNDWOCOE-LFSVMHDDSA-N
MW264.33 g/mol
LogP0.60
Rot. Bonds5

About N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide

N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 133265823) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID133265823
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC NameN-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCC[C@H]1[C@H](NC(=O)CCn2cncn2)[C@H]2CCO[C@H]21
InChIInChI=1S/C13H20N4O2/c1-2-9-12(10-4-6-19-13(9)10)16-11(18)3-5-17-8-14-7-15-17/h7-10,12-13H,2-6H2,1H3,(H,16,18)/t9-,10+,12-,13-/m0/s1
InChIKeyCISIPTWNDWOCOE-LFSVMHDDSA-N
XLogP0.60
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide (CID 133265823) is N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide is CC[C@H]1[C@H](NC(=O)CCn2cncn2)[C@H]2CCO[C@H]21.
What is the InChIKey of N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is CISIPTWNDWOCOE-LFSVMHDDSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-2-9-12(10-4-6-19-13(9)10)16-11(18)3-5-17-8-14-7-15-17/h7-10,12-13H,2-6H2,1H3,(H,16,18)/t9-,10+,12-,13-/m0/s1.
What are the key properties of N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 264.33 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 133265823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).