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

C19H16ClN3O3 — CID 86574760

IUPAC4-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione
SMILESO=C(CC(=O)c1ncn[nH]1)Cc1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H16ClN3O3/c20-15-5-1-14(2-6-15)11-26-17-7-3-13(4-8-17)9-16(24)10-18(25)19-21-12-22-23-19/h1-8,12H,9-11H2,(H,21,22,23)
InChIKeyDLQNGKSXKKNSLI-UHFFFAOYSA-N
MW369.81 g/mol
LogP3.42
Rot. Bonds8

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

4-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione (PubChem CID 86574760) has the molecular formula C19H16ClN3O3 and a molecular weight of 369.81 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione
PubChem CID86574760
Molecular FormulaC19H16ClN3O3
Molecular Weight369.81 g/mol
Exact Mass369.09
IUPAC Name4-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione
SMILESO=C(CC(=O)c1ncn[nH]1)Cc1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H16ClN3O3/c20-15-5-1-14(2-6-15)11-26-17-7-3-13(4-8-17)9-16(24)10-18(25)19-21-12-22-23-19/h1-8,12H,9-11H2,(H,21,22,23)
InChIKeyDLQNGKSXKKNSLI-UHFFFAOYSA-N
XLogP3.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 53.42
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione?
The IUPAC name of 4-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione (CID 86574760) is 4-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione?
The canonical SMILES for 4-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione is O=C(CC(=O)c1ncn[nH]1)Cc1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione?
The InChIKey is DLQNGKSXKKNSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3/c20-15-5-1-14(2-6-15)11-26-17-7-3-13(4-8-17)9-16(24)10-18(25)19-21-12-22-23-19/h1-8,12H,9-11H2,(H,21,22,23).
What are the key properties of 4-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione?
4-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione has a molecular weight of 369.81 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione is sourced from PubChem (CID 86574760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).