N-ethyl-3-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]propanamide

C9H11F3N4O2 — CID 62579601

IUPACN-ethyl-3-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]propanamide
SMILESCCNC(=O)CCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C9H11F3N4O2/c1-2-13-7(17)3-4-16-5-6(14-15-16)8(18)9(10,11)12/h5H,2-4H2,1H3,(H,13,17)
InChIKeyBXDOLVCMASANIA-UHFFFAOYSA-N
MW264.21 g/mol
LogP0.55
Rot. Bonds5

About N-ethyl-3-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]propanamide

N-ethyl-3-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]propanamide (PubChem CID 62579601) has the molecular formula C9H11F3N4O2 and a molecular weight of 264.21 g/mol. Its IUPAC name is N-ethyl-3-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]propanamide.

Molecular Properties

Compound NameN-ethyl-3-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]propanamide
PubChem CID62579601
Molecular FormulaC9H11F3N4O2
Molecular Weight264.21 g/mol
Exact Mass264.08
IUPAC NameN-ethyl-3-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]propanamide
SMILESCCNC(=O)CCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C9H11F3N4O2/c1-2-13-7(17)3-4-16-5-6(14-15-16)8(18)9(10,11)12/h5H,2-4H2,1H3,(H,13,17)
InChIKeyBXDOLVCMASANIA-UHFFFAOYSA-N
XLogP0.55
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]propanamide?
The IUPAC name of N-ethyl-3-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]propanamide (CID 62579601) is N-ethyl-3-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]propanamide.
What is the SMILES notation for N-ethyl-3-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]propanamide?
The canonical SMILES for N-ethyl-3-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]propanamide is CCNC(=O)CCn1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of N-ethyl-3-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]propanamide?
The InChIKey is BXDOLVCMASANIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O2/c1-2-13-7(17)3-4-16-5-6(14-15-16)8(18)9(10,11)12/h5H,2-4H2,1H3,(H,13,17).
What are the key properties of N-ethyl-3-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]propanamide?
N-ethyl-3-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]propanamide has a molecular weight of 264.21 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]propanamide is sourced from PubChem (CID 62579601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).