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

C16H12ClN3O3 — CID 69138115

IUPAC3-[3-[(3-chlorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1occc1Cc1cccc(Cl)c1)C(=O)c1ncn[nH]1
InChIInChI=1S/C16H12ClN3O3/c17-12-3-1-2-10(7-12)6-11-4-5-23-14(11)8-13(21)15(22)16-18-9-19-20-16/h1-5,7,9H,6,8H2,(H,18,19,20)
InChIKeyCSSCDARAOHKIIZ-UHFFFAOYSA-N
MW329.74 g/mol
LogP2.64
Rot. Bonds6

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

3-[3-[(3-chlorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69138115) has the molecular formula C16H12ClN3O3 and a molecular weight of 329.74 g/mol. Its IUPAC name is 3-[3-[(3-chlorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[3-[(3-chlorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69138115
Molecular FormulaC16H12ClN3O3
Molecular Weight329.74 g/mol
Exact Mass329.06
IUPAC Name3-[3-[(3-chlorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1occc1Cc1cccc(Cl)c1)C(=O)c1ncn[nH]1
InChIInChI=1S/C16H12ClN3O3/c17-12-3-1-2-10(7-12)6-11-4-5-23-14(11)8-13(21)15(22)16-18-9-19-20-16/h1-5,7,9H,6,8H2,(H,18,19,20)
InChIKeyCSSCDARAOHKIIZ-UHFFFAOYSA-N
XLogP2.64
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-chlorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[3-[(3-chlorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69138115) is 3-[3-[(3-chlorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[3-[(3-chlorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[3-[(3-chlorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is O=C(Cc1occc1Cc1cccc(Cl)c1)C(=O)c1ncn[nH]1.
What is the InChIKey of 3-[3-[(3-chlorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is CSSCDARAOHKIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3/c17-12-3-1-2-10(7-12)6-11-4-5-23-14(11)8-13(21)15(22)16-18-9-19-20-16/h1-5,7,9H,6,8H2,(H,18,19,20).
What are the key properties of 3-[3-[(3-chlorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[3-[(3-chlorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 329.74 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-chlorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).