1-(3-amino-1,2,4-triazol-4-yl)-4-(2,4-dichlorophenoxy)butan-1-one

C12H12Cl2N4O2 — CID 2215979

IUPAC1-(3-amino-1,2,4-triazol-4-yl)-4-(2,4-dichlorophenoxy)butan-1-one
SMILESNc1nncn1C(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N4O2/c13-8-3-4-10(9(14)6-8)20-5-1-2-11(19)18-7-16-17-12(18)15/h3-4,6-7H,1-2,5H2,(H2,15,17)
InChIKeyPBQSDQFDPQKLLV-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.67
Rot. Bonds5

About 1-(3-amino-1,2,4-triazol-4-yl)-4-(2,4-dichlorophenoxy)butan-1-one

1-(3-amino-1,2,4-triazol-4-yl)-4-(2,4-dichlorophenoxy)butan-1-one (PubChem CID 2215979) has the molecular formula C12H12Cl2N4O2 and a molecular weight of 315.16 g/mol. Its IUPAC name is 1-(3-amino-1,2,4-triazol-4-yl)-4-(2,4-dichlorophenoxy)butan-1-one.

Molecular Properties

Compound Name1-(3-amino-1,2,4-triazol-4-yl)-4-(2,4-dichlorophenoxy)butan-1-one
PubChem CID2215979
Molecular FormulaC12H12Cl2N4O2
Molecular Weight315.16 g/mol
Exact Mass314.03
IUPAC Name1-(3-amino-1,2,4-triazol-4-yl)-4-(2,4-dichlorophenoxy)butan-1-one
SMILESNc1nncn1C(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N4O2/c13-8-3-4-10(9(14)6-8)20-5-1-2-11(19)18-7-16-17-12(18)15/h3-4,6-7H,1-2,5H2,(H2,15,17)
InChIKeyPBQSDQFDPQKLLV-UHFFFAOYSA-N
XLogP2.67
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2,4-triazol-4-yl)-4-(2,4-dichlorophenoxy)butan-1-one?
The IUPAC name of 1-(3-amino-1,2,4-triazol-4-yl)-4-(2,4-dichlorophenoxy)butan-1-one (CID 2215979) is 1-(3-amino-1,2,4-triazol-4-yl)-4-(2,4-dichlorophenoxy)butan-1-one.
What is the SMILES notation for 1-(3-amino-1,2,4-triazol-4-yl)-4-(2,4-dichlorophenoxy)butan-1-one?
The canonical SMILES for 1-(3-amino-1,2,4-triazol-4-yl)-4-(2,4-dichlorophenoxy)butan-1-one is Nc1nncn1C(=O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(3-amino-1,2,4-triazol-4-yl)-4-(2,4-dichlorophenoxy)butan-1-one?
The InChIKey is PBQSDQFDPQKLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O2/c13-8-3-4-10(9(14)6-8)20-5-1-2-11(19)18-7-16-17-12(18)15/h3-4,6-7H,1-2,5H2,(H2,15,17).
What are the key properties of 1-(3-amino-1,2,4-triazol-4-yl)-4-(2,4-dichlorophenoxy)butan-1-one?
1-(3-amino-1,2,4-triazol-4-yl)-4-(2,4-dichlorophenoxy)butan-1-one has a molecular weight of 315.16 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2,4-triazol-4-yl)-4-(2,4-dichlorophenoxy)butan-1-one is sourced from PubChem (CID 2215979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).