3-amino-N-ethyl-N-[1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide

C13H16FN5O — CID 62794704

IUPAC3-amino-N-ethyl-N-[1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCN(C(=O)c1nc(N)n[nH]1)C(C)c1ccc(F)cc1
InChIInChI=1S/C13H16FN5O/c1-3-19(12(20)11-16-13(15)18-17-11)8(2)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3,(H3,15,16,17,18)
InChIKeyBRJZOALYONYYGY-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.75
Rot. Bonds4

About 3-amino-N-ethyl-N-[1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide

3-amino-N-ethyl-N-[1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62794704) has the molecular formula C13H16FN5O and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-amino-N-ethyl-N-[1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-ethyl-N-[1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID62794704
Molecular FormulaC13H16FN5O
Molecular Weight277.30 g/mol
Exact Mass277.13
IUPAC Name3-amino-N-ethyl-N-[1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCN(C(=O)c1nc(N)n[nH]1)C(C)c1ccc(F)cc1
InChIInChI=1S/C13H16FN5O/c1-3-19(12(20)11-16-13(15)18-17-11)8(2)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3,(H3,15,16,17,18)
InChIKeyBRJZOALYONYYGY-UHFFFAOYSA-N
XLogP1.75
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-ethyl-N-[1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-ethyl-N-[1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide (CID 62794704) is 3-amino-N-ethyl-N-[1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-ethyl-N-[1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-ethyl-N-[1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide is CCN(C(=O)c1nc(N)n[nH]1)C(C)c1ccc(F)cc1.
What is the InChIKey of 3-amino-N-ethyl-N-[1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is BRJZOALYONYYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5O/c1-3-19(12(20)11-16-13(15)18-17-11)8(2)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3,(H3,15,16,17,18).
What are the key properties of 3-amino-N-ethyl-N-[1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-ethyl-N-[1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 277.30 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-ethyl-N-[1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62794704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).