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

C17H17F3N4O — CID 134797611

IUPACN-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESO=C(NCC1CC1)C1CCc2nnc(-c3cccc(C(F)(F)F)c3)n21
InChIInChI=1S/C17H17F3N4O/c18-17(19,20)12-3-1-2-11(8-12)15-23-22-14-7-6-13(24(14)15)16(25)21-9-10-4-5-10/h1-3,8,10,13H,4-7,9H2,(H,21,25)
InChIKeyBFLZOOSFJKYTJS-UHFFFAOYSA-N
MW350.34 g/mol
LogP2.98
Rot. Bonds4

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

N-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 134797611) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID134797611
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC NameN-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESO=C(NCC1CC1)C1CCc2nnc(-c3cccc(C(F)(F)F)c3)n21
InChIInChI=1S/C17H17F3N4O/c18-17(19,20)12-3-1-2-11(8-12)15-23-22-14-7-6-13(24(14)15)16(25)21-9-10-4-5-10/h1-3,8,10,13H,4-7,9H2,(H,21,25)
InChIKeyBFLZOOSFJKYTJS-UHFFFAOYSA-N
XLogP2.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 134797611) is N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is O=C(NCC1CC1)C1CCc2nnc(-c3cccc(C(F)(F)F)c3)n21.
What is the InChIKey of N-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is BFLZOOSFJKYTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O/c18-17(19,20)12-3-1-2-11(8-12)15-23-22-14-7-6-13(24(14)15)16(25)21-9-10-4-5-10/h1-3,8,10,13H,4-7,9H2,(H,21,25).
What are the key properties of N-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
N-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 350.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 134797611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).