(2S)-2-(1,2,4-triazol-1-yl)-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide

C10H11F3N6O2 — CID 99993735

IUPAC(2S)-2-(1,2,4-triazol-1-yl)-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide
SMILESC[C@@H](C(=O)NCCc1noc(C(F)(F)F)n1)n1cncn1
InChIInChI=1S/C10H11F3N6O2/c1-6(19-5-14-4-16-19)8(20)15-3-2-7-17-9(21-18-7)10(11,12)13/h4-6H,2-3H2,1H3,(H,15,20)/t6-/m0/s1
InChIKeyIAMHSQWEXSOOFX-LURJTMIESA-N
MW304.23 g/mol
LogP0.60
Rot. Bonds5

About (2S)-2-(1,2,4-triazol-1-yl)-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide

(2S)-2-(1,2,4-triazol-1-yl)-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide (PubChem CID 99993735) has the molecular formula C10H11F3N6O2 and a molecular weight of 304.23 g/mol. Its IUPAC name is (2S)-2-(1,2,4-triazol-1-yl)-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,2,4-triazol-1-yl)-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide
PubChem CID99993735
Molecular FormulaC10H11F3N6O2
Molecular Weight304.23 g/mol
Exact Mass304.09
IUPAC Name(2S)-2-(1,2,4-triazol-1-yl)-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide
SMILESC[C@@H](C(=O)NCCc1noc(C(F)(F)F)n1)n1cncn1
InChIInChI=1S/C10H11F3N6O2/c1-6(19-5-14-4-16-19)8(20)15-3-2-7-17-9(21-18-7)10(11,12)13/h4-6H,2-3H2,1H3,(H,15,20)/t6-/m0/s1
InChIKeyIAMHSQWEXSOOFX-LURJTMIESA-N
XLogP0.60
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,2,4-triazol-1-yl)-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide?
The IUPAC name of (2S)-2-(1,2,4-triazol-1-yl)-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide (CID 99993735) is (2S)-2-(1,2,4-triazol-1-yl)-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide.
What is the SMILES notation for (2S)-2-(1,2,4-triazol-1-yl)-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide?
The canonical SMILES for (2S)-2-(1,2,4-triazol-1-yl)-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide is C[C@@H](C(=O)NCCc1noc(C(F)(F)F)n1)n1cncn1.
What is the InChIKey of (2S)-2-(1,2,4-triazol-1-yl)-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide?
The InChIKey is IAMHSQWEXSOOFX-LURJTMIESA-N. The full InChI is InChI=1S/C10H11F3N6O2/c1-6(19-5-14-4-16-19)8(20)15-3-2-7-17-9(21-18-7)10(11,12)13/h4-6H,2-3H2,1H3,(H,15,20)/t6-/m0/s1.
What are the key properties of (2S)-2-(1,2,4-triazol-1-yl)-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide?
(2S)-2-(1,2,4-triazol-1-yl)-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide has a molecular weight of 304.23 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,2,4-triazol-1-yl)-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide is sourced from PubChem (CID 99993735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).