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

C13H15ClN4O — CID 46269766

IUPAC1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]pentan-1-one
SMILESCCCCC(=O)n1nc(-c2ccc(Cl)cc2)nc1N
InChIInChI=1S/C13H15ClN4O/c1-2-3-4-11(19)18-13(15)16-12(17-18)9-5-7-10(14)8-6-9/h5-8H,2-4H2,1H3,(H2,15,16,17)
InChIKeyFXCDFQJQZGNICY-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.01
Rot. Bonds4

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

1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]pentan-1-one (PubChem CID 46269766) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]pentan-1-one
PubChem CID46269766
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]pentan-1-one
SMILESCCCCC(=O)n1nc(-c2ccc(Cl)cc2)nc1N
InChIInChI=1S/C13H15ClN4O/c1-2-3-4-11(19)18-13(15)16-12(17-18)9-5-7-10(14)8-6-9/h5-8H,2-4H2,1H3,(H2,15,16,17)
InChIKeyFXCDFQJQZGNICY-UHFFFAOYSA-N
XLogP3.01
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.01
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]pentan-1-one?
The IUPAC name of 1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]pentan-1-one (CID 46269766) is 1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]pentan-1-one.
What is the SMILES notation for 1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]pentan-1-one?
The canonical SMILES for 1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]pentan-1-one is CCCCC(=O)n1nc(-c2ccc(Cl)cc2)nc1N.
What is the InChIKey of 1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]pentan-1-one?
The InChIKey is FXCDFQJQZGNICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-2-3-4-11(19)18-13(15)16-12(17-18)9-5-7-10(14)8-6-9/h5-8H,2-4H2,1H3,(H2,15,16,17).
What are the key properties of 1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]pentan-1-one?
1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]pentan-1-one has a molecular weight of 278.74 g/mol, XLogP of 3.01, 4 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]pentan-1-one is sourced from PubChem (CID 46269766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).