3-amino-3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide

C12H12F3N5O — CID 119948763

IUPAC3-amino-3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESNC(CC(=O)Nc1n[nH]c(C(F)(F)F)n1)c1ccccc1
InChIInChI=1S/C12H12F3N5O/c13-12(14,15)10-18-11(20-19-10)17-9(21)6-8(16)7-4-2-1-3-5-7/h1-5,8H,6,16H2,(H2,17,18,19,20,21)
InChIKeyPYODUPXSRGETMD-UHFFFAOYSA-N
MW299.26 g/mol
LogP1.85
Rot. Bonds4

About 3-amino-3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide

3-amino-3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide (PubChem CID 119948763) has the molecular formula C12H12F3N5O and a molecular weight of 299.26 g/mol. Its IUPAC name is 3-amino-3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-amino-3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
PubChem CID119948763
Molecular FormulaC12H12F3N5O
Molecular Weight299.26 g/mol
Exact Mass299.10
IUPAC Name3-amino-3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESNC(CC(=O)Nc1n[nH]c(C(F)(F)F)n1)c1ccccc1
InChIInChI=1S/C12H12F3N5O/c13-12(14,15)10-18-11(20-19-10)17-9(21)6-8(16)7-4-2-1-3-5-7/h1-5,8H,6,16H2,(H2,17,18,19,20,21)
InChIKeyPYODUPXSRGETMD-UHFFFAOYSA-N
XLogP1.85
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-amino-3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide (CID 119948763) is 3-amino-3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-amino-3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-amino-3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide is NC(CC(=O)Nc1n[nH]c(C(F)(F)F)n1)c1ccccc1.
What is the InChIKey of 3-amino-3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The InChIKey is PYODUPXSRGETMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O/c13-12(14,15)10-18-11(20-19-10)17-9(21)6-8(16)7-4-2-1-3-5-7/h1-5,8H,6,16H2,(H2,17,18,19,20,21).
What are the key properties of 3-amino-3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
3-amino-3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide has a molecular weight of 299.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 119948763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).