5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide

C14H14F3N5O — CID 169402955

IUPAC5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1ccc(N2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H14F3N5O/c15-14(16,17)9-7-8(11-12(13(18)23)20-21-19-11)3-4-10(9)22-5-1-2-6-22/h3-4,7H,1-2,5-6H2,(H2,18,23)(H,19,20,21)
InChIKeyLIKNKEPXXOFHSI-UHFFFAOYSA-N
MW325.29 g/mol
LogP2.19
Rot. Bonds3

About 5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide

5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide (PubChem CID 169402955) has the molecular formula C14H14F3N5O and a molecular weight of 325.29 g/mol. Its IUPAC name is 5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
PubChem CID169402955
Molecular FormulaC14H14F3N5O
Molecular Weight325.29 g/mol
Exact Mass325.12
IUPAC Name5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1ccc(N2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H14F3N5O/c15-14(16,17)9-7-8(11-12(13(18)23)20-21-19-11)3-4-10(9)22-5-1-2-6-22/h3-4,7H,1-2,5-6H2,(H2,18,23)(H,19,20,21)
InChIKeyLIKNKEPXXOFHSI-UHFFFAOYSA-N
XLogP2.19
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide?
The IUPAC name of 5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide (CID 169402955) is 5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide?
The canonical SMILES for 5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide is NC(=O)c1n[nH]nc1-c1ccc(N2CCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide?
The InChIKey is LIKNKEPXXOFHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O/c15-14(16,17)9-7-8(11-12(13(18)23)20-21-19-11)3-4-10(9)22-5-1-2-6-22/h3-4,7H,1-2,5-6H2,(H2,18,23)(H,19,20,21).
What are the key properties of 5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide?
5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide has a molecular weight of 325.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 169402955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).