N-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

C16H15F3N4O — CID 118740492

IUPACN-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESO=C(NC1CC1)C1CCc2nnc(-c3cccc(C(F)(F)F)c3)n21
InChIInChI=1S/C16H15F3N4O/c17-16(18,19)10-3-1-2-9(8-10)14-22-21-13-7-6-12(23(13)14)15(24)20-11-4-5-11/h1-3,8,11-12H,4-7H2,(H,20,24)
InChIKeyWIBNASPBILMFCY-UHFFFAOYSA-N
MW336.32 g/mol
LogP2.73
Rot. Bonds3

About N-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

N-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 118740492) has the molecular formula C16H15F3N4O and a molecular weight of 336.32 g/mol. Its IUPAC name is N-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID118740492
Molecular FormulaC16H15F3N4O
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC NameN-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESO=C(NC1CC1)C1CCc2nnc(-c3cccc(C(F)(F)F)c3)n21
InChIInChI=1S/C16H15F3N4O/c17-16(18,19)10-3-1-2-9(8-10)14-22-21-13-7-6-12(23(13)14)15(24)20-11-4-5-11/h1-3,8,11-12H,4-7H2,(H,20,24)
InChIKeyWIBNASPBILMFCY-UHFFFAOYSA-N
XLogP2.73
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of N-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 118740492) is N-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.
What is the SMILES notation for N-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for N-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is O=C(NC1CC1)C1CCc2nnc(-c3cccc(C(F)(F)F)c3)n21.
What is the InChIKey of N-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is WIBNASPBILMFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O/c17-16(18,19)10-3-1-2-9(8-10)14-22-21-13-7-6-12(23(13)14)15(24)20-11-4-5-11/h1-3,8,11-12H,4-7H2,(H,20,24).
What are the key properties of N-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
N-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 336.32 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 118740492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).