4-[4-(1-aminoethyl)phenyl]-1H-1,2,4-triazol-5-one

C10H12N4O — CID 107410641

IUPAC4-[4-(1-aminoethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCC(N)c1ccc(-n2cn[nH]c2=O)cc1
InChIInChI=1S/C10H12N4O/c1-7(11)8-2-4-9(5-3-8)14-6-12-13-10(14)15/h2-7H,11H2,1H3,(H,13,15)
InChIKeyHUXZVFVOAGNAPU-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.58
Rot. Bonds2

About 4-[4-(1-aminoethyl)phenyl]-1H-1,2,4-triazol-5-one

4-[4-(1-aminoethyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 107410641) has the molecular formula C10H12N4O and a molecular weight of 204.23 g/mol. Its IUPAC name is 4-[4-(1-aminoethyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-(1-aminoethyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID107410641
Molecular FormulaC10H12N4O
Molecular Weight204.23 g/mol
Exact Mass204.10
IUPAC Name4-[4-(1-aminoethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCC(N)c1ccc(-n2cn[nH]c2=O)cc1
InChIInChI=1S/C10H12N4O/c1-7(11)8-2-4-9(5-3-8)14-6-12-13-10(14)15/h2-7H,11H2,1H3,(H,13,15)
InChIKeyHUXZVFVOAGNAPU-UHFFFAOYSA-N
XLogP0.58
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminoethyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-(1-aminoethyl)phenyl]-1H-1,2,4-triazol-5-one (CID 107410641) is 4-[4-(1-aminoethyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-(1-aminoethyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-(1-aminoethyl)phenyl]-1H-1,2,4-triazol-5-one is CC(N)c1ccc(-n2cn[nH]c2=O)cc1.
What is the InChIKey of 4-[4-(1-aminoethyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is HUXZVFVOAGNAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O/c1-7(11)8-2-4-9(5-3-8)14-6-12-13-10(14)15/h2-7H,11H2,1H3,(H,13,15).
What are the key properties of 4-[4-(1-aminoethyl)phenyl]-1H-1,2,4-triazol-5-one?
4-[4-(1-aminoethyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 204.23 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-aminoethyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).