N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide

C8H12F3N5O — CID 79260665

IUPACN-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
SMILESO=C(CNCC(F)(F)F)NCCc1ncn[nH]1
InChIInChI=1S/C8H12F3N5O/c9-8(10,11)4-12-3-7(17)13-2-1-6-14-5-15-16-6/h5,12H,1-4H2,(H,13,17)(H,14,15,16)
InChIKeyWIHAEEORGLNHRE-UHFFFAOYSA-N
MW251.21 g/mol
LogP-0.38
Rot. Bonds6

About N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide

N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide (PubChem CID 79260665) has the molecular formula C8H12F3N5O and a molecular weight of 251.21 g/mol. Its IUPAC name is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide.

Molecular Properties

Compound NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
PubChem CID79260665
Molecular FormulaC8H12F3N5O
Molecular Weight251.21 g/mol
Exact Mass251.10
IUPAC NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
SMILESO=C(CNCC(F)(F)F)NCCc1ncn[nH]1
InChIInChI=1S/C8H12F3N5O/c9-8(10,11)4-12-3-7(17)13-2-1-6-14-5-15-16-6/h5,12H,1-4H2,(H,13,17)(H,14,15,16)
InChIKeyWIHAEEORGLNHRE-UHFFFAOYSA-N
XLogP-0.38
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide?
The IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide (CID 79260665) is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide.
What is the SMILES notation for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide?
The canonical SMILES for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide is O=C(CNCC(F)(F)F)NCCc1ncn[nH]1.
What is the InChIKey of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide?
The InChIKey is WIHAEEORGLNHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N5O/c9-8(10,11)4-12-3-7(17)13-2-1-6-14-5-15-16-6/h5,12H,1-4H2,(H,13,17)(H,14,15,16).
What are the key properties of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide?
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide has a molecular weight of 251.21 g/mol, XLogP of -0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide is sourced from PubChem (CID 79260665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).