3-(2-aminoethyl)-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one

C10H11ClN4O — CID 50978014

IUPAC3-(2-aminoethyl)-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one
SMILESNCCc1n[nH]c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C10H11ClN4O/c11-7-1-3-8(4-2-7)15-9(5-6-12)13-14-10(15)16/h1-4H,5-6,12H2,(H,14,16)
InChIKeyGEOFZWFXWQAWDL-UHFFFAOYSA-N
MW238.68 g/mol
LogP0.72
Rot. Bonds3

About 3-(2-aminoethyl)-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one

3-(2-aminoethyl)-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 50978014) has the molecular formula C10H11ClN4O and a molecular weight of 238.68 g/mol. Its IUPAC name is 3-(2-aminoethyl)-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID50978014
Molecular FormulaC10H11ClN4O
Molecular Weight238.68 g/mol
Exact Mass238.06
IUPAC Name3-(2-aminoethyl)-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one
SMILESNCCc1n[nH]c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C10H11ClN4O/c11-7-1-3-8(4-2-7)15-9(5-6-12)13-14-10(15)16/h1-4H,5-6,12H2,(H,14,16)
InChIKeyGEOFZWFXWQAWDL-UHFFFAOYSA-N
XLogP0.72
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.68
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-aminoethyl)-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one (CID 50978014) is 3-(2-aminoethyl)-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-aminoethyl)-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-aminoethyl)-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one is NCCc1n[nH]c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(2-aminoethyl)-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is GEOFZWFXWQAWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O/c11-7-1-3-8(4-2-7)15-9(5-6-12)13-14-10(15)16/h1-4H,5-6,12H2,(H,14,16).
What are the key properties of 3-(2-aminoethyl)-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one?
3-(2-aminoethyl)-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 238.68 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50978014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).