4-acetyl-3,5-dimethyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-2-carboxamide

C12H12F3N5O2 — CID 43051673

IUPAC4-acetyl-3,5-dimethyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2n[nH]c(C(F)(F)F)n2)c1C
InChIInChI=1S/C12H12F3N5O2/c1-4-7(6(3)21)5(2)16-8(4)9(22)17-11-18-10(19-20-11)12(13,14)15/h16H,1-3H3,(H2,17,18,19,20,22)
InChIKeyIILLXUDPFOZJMF-UHFFFAOYSA-N
MW315.26 g/mol
LogP2.22
Rot. Bonds3

About 4-acetyl-3,5-dimethyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-2-carboxamide

4-acetyl-3,5-dimethyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-2-carboxamide (PubChem CID 43051673) has the molecular formula C12H12F3N5O2 and a molecular weight of 315.26 g/mol. Its IUPAC name is 4-acetyl-3,5-dimethyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-3,5-dimethyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-2-carboxamide
PubChem CID43051673
Molecular FormulaC12H12F3N5O2
Molecular Weight315.26 g/mol
Exact Mass315.09
IUPAC Name4-acetyl-3,5-dimethyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2n[nH]c(C(F)(F)F)n2)c1C
InChIInChI=1S/C12H12F3N5O2/c1-4-7(6(3)21)5(2)16-8(4)9(22)17-11-18-10(19-20-11)12(13,14)15/h16H,1-3H3,(H2,17,18,19,20,22)
InChIKeyIILLXUDPFOZJMF-UHFFFAOYSA-N
XLogP2.22
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3,5-dimethyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-3,5-dimethyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-2-carboxamide (CID 43051673) is 4-acetyl-3,5-dimethyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-3,5-dimethyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-3,5-dimethyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)Nc2n[nH]c(C(F)(F)F)n2)c1C.
What is the InChIKey of 4-acetyl-3,5-dimethyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is IILLXUDPFOZJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O2/c1-4-7(6(3)21)5(2)16-8(4)9(22)17-11-18-10(19-20-11)12(13,14)15/h16H,1-3H3,(H2,17,18,19,20,22).
What are the key properties of 4-acetyl-3,5-dimethyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-2-carboxamide?
4-acetyl-3,5-dimethyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 315.26 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,5-dimethyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 43051673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).