1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione

C18H14ClN3O3 — CID 71814829

IUPAC1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1ncn[nH]1)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H14ClN3O3/c19-14-5-1-12(2-6-14)10-25-15-7-3-13(4-8-15)16(23)9-17(24)18-20-11-21-22-18/h1-8,11H,9-10H2,(H,20,21,22)
InChIKeyLDUHVHGPKUUJKX-UHFFFAOYSA-N
MW355.78 g/mol
LogP3.49
Rot. Bonds7

About 1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione

1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione (PubChem CID 71814829) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
PubChem CID71814829
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Name1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1ncn[nH]1)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H14ClN3O3/c19-14-5-1-12(2-6-14)10-25-15-7-3-13(4-8-15)16(23)9-17(24)18-20-11-21-22-18/h1-8,11H,9-10H2,(H,20,21,22)
InChIKeyLDUHVHGPKUUJKX-UHFFFAOYSA-N
XLogP3.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
CID 71814662
1-(2-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
CID 71814657
1-(3-benzyloxyphenyl)-3-(4H-1,2,4-triazol-3-yl)propane-1,3-dione
CID 71814658
1-(4-benzyloxyphenyl)-3-(4H-1,2,4-triazol-3-yl)propane-1,3-dione
CID 71814659
1-[2-[(4-fluorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
CID 71814660
1-[3-[(4-fluorophenyl)methoxy]phenyl]-3-(4H-1,2,4-triazol-3-yl)propane-1,3-dione
CID 71814661
1-[2-[(4-chlorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
CID 71814663
1-[3-[(4-chlorophenyl)methoxy]phenyl]-3-(4H-1,2,4-triazol-3-yl)propane-1,3-dione
CID 71814828
4-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(4H-1,2,4-triazol-3-yl)butane-1,3-dione
CID 86574759
4-[2-[(4-fluorophenyl)methoxy]phenyl]-1-(4H-1,2,4-triazol-3-yl)butane-1,3-dione
CID 86574831
4-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(4H-1,2,4-triazol-3-yl)butane-1,3-dione
CID 86574760
4-(2-benzyloxyphenyl)-1-(4H-1,2,4-triazol-3-yl)butane-1,3-dione
CID 86574806

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
The IUPAC name of 1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione (CID 71814829) is 1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione is O=C(CC(=O)c1ncn[nH]1)c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
The InChIKey is LDUHVHGPKUUJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3/c19-14-5-1-12(2-6-14)10-25-15-7-3-13(4-8-15)16(23)9-17(24)18-20-11-21-22-18/h1-8,11H,9-10H2,(H,20,21,22).
What are the key properties of 1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione has a molecular weight of 355.78 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione is sourced from PubChem (CID 71814829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).