1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]propan-1-one

C11H11ClN4O — CID 828610

IUPAC1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2ccc(Cl)cc2)nc1N
InChIInChI=1S/C11H11ClN4O/c1-2-9(17)16-11(13)14-10(15-16)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H2,13,14,15)
InChIKeySGNJXCWXOZTVAC-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.23
Rot. Bonds2

About 1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]propan-1-one

1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]propan-1-one (PubChem CID 828610) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is 1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]propan-1-one
PubChem CID828610
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC Name1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2ccc(Cl)cc2)nc1N
InChIInChI=1S/C11H11ClN4O/c1-2-9(17)16-11(13)14-10(15-16)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H2,13,14,15)
InChIKeySGNJXCWXOZTVAC-UHFFFAOYSA-N
XLogP2.23
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]propan-1-one?
The IUPAC name of 1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]propan-1-one (CID 828610) is 1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]propan-1-one?
The canonical SMILES for 1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]propan-1-one is CCC(=O)n1nc(-c2ccc(Cl)cc2)nc1N.
What is the InChIKey of 1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]propan-1-one?
The InChIKey is SGNJXCWXOZTVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O/c1-2-9(17)16-11(13)14-10(15-16)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H2,13,14,15).
What are the key properties of 1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]propan-1-one?
1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]propan-1-one has a molecular weight of 250.69 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]propan-1-one is sourced from PubChem (CID 828610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).