N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-carboxamide

C13H14FN5O — CID 47467266

IUPACN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)c(F)c1)N1CCCC1
InChIInChI=1S/C13H14FN5O/c14-11-7-10(17-13(20)18-5-1-2-6-18)3-4-12(11)19-9-15-8-16-19/h3-4,7-9H,1-2,5-6H2,(H,17,20)
InChIKeyCGBNFKQFESRWFE-UHFFFAOYSA-N
MW275.29 g/mol
LogP2.03
Rot. Bonds2

About N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-carboxamide

N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 47467266) has the molecular formula C13H14FN5O and a molecular weight of 275.29 g/mol. Its IUPAC name is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-carboxamide
PubChem CID47467266
Molecular FormulaC13H14FN5O
Molecular Weight275.29 g/mol
Exact Mass275.12
IUPAC NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)c(F)c1)N1CCCC1
InChIInChI=1S/C13H14FN5O/c14-11-7-10(17-13(20)18-5-1-2-6-18)3-4-12(11)19-9-15-8-16-19/h3-4,7-9H,1-2,5-6H2,(H,17,20)
InChIKeyCGBNFKQFESRWFE-UHFFFAOYSA-N
XLogP2.03
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-carboxamide (CID 47467266) is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-carboxamide is O=C(Nc1ccc(-n2cncn2)c(F)c1)N1CCCC1.
What is the InChIKey of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is CGBNFKQFESRWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5O/c14-11-7-10(17-13(20)18-5-1-2-6-18)3-4-12(11)19-9-15-8-16-19/h3-4,7-9H,1-2,5-6H2,(H,17,20).
What are the key properties of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-carboxamide?
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 275.29 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 47467266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).