3-(2-ethylimidazol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide

C13H20N6O — CID 99927628

IUPAC3-(2-ethylimidazol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCCc1nccn1CCC(=O)N[C@@H](C)c1n[nH]c(C)n1
InChIInChI=1S/C13H20N6O/c1-4-11-14-6-8-19(11)7-5-12(20)15-9(2)13-16-10(3)17-18-13/h6,8-9H,4-5,7H2,1-3H3,(H,15,20)(H,16,17,18)/t9-/m0/s1
InChIKeyOOTKCMJNBJLKOX-VIFPVBQESA-N
MW276.34 g/mol
LogP1.14
Rot. Bonds6

About 3-(2-ethylimidazol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide

3-(2-ethylimidazol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide (PubChem CID 99927628) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-(2-ethylimidazol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(2-ethylimidazol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide
PubChem CID99927628
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name3-(2-ethylimidazol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCCc1nccn1CCC(=O)N[C@@H](C)c1n[nH]c(C)n1
InChIInChI=1S/C13H20N6O/c1-4-11-14-6-8-19(11)7-5-12(20)15-9(2)13-16-10(3)17-18-13/h6,8-9H,4-5,7H2,1-3H3,(H,15,20)(H,16,17,18)/t9-/m0/s1
InChIKeyOOTKCMJNBJLKOX-VIFPVBQESA-N
XLogP1.14
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylimidazol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide?
The IUPAC name of 3-(2-ethylimidazol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide (CID 99927628) is 3-(2-ethylimidazol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide.
What is the SMILES notation for 3-(2-ethylimidazol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide?
The canonical SMILES for 3-(2-ethylimidazol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide is CCc1nccn1CCC(=O)N[C@@H](C)c1n[nH]c(C)n1.
What is the InChIKey of 3-(2-ethylimidazol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide?
The InChIKey is OOTKCMJNBJLKOX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N6O/c1-4-11-14-6-8-19(11)7-5-12(20)15-9(2)13-16-10(3)17-18-13/h6,8-9H,4-5,7H2,1-3H3,(H,15,20)(H,16,17,18)/t9-/m0/s1.
What are the key properties of 3-(2-ethylimidazol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide?
3-(2-ethylimidazol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide has a molecular weight of 276.34 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylimidazol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide is sourced from PubChem (CID 99927628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).