4-(2-phenylmethoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione

C19H17N3O3 — CID 86574806

IUPAC4-(2-phenylmethoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione
SMILESO=C(CC(=O)c1ncn[nH]1)Cc1ccccc1OCc1ccccc1
InChIInChI=1S/C19H17N3O3/c23-16(11-17(24)19-20-13-21-22-19)10-15-8-4-5-9-18(15)25-12-14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,20,21,22)
InChIKeyNVNGKNAZFGLUGH-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.77
Rot. Bonds8

About 4-(2-phenylmethoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione

4-(2-phenylmethoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione (PubChem CID 86574806) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-(2-phenylmethoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione.

Molecular Properties

Compound Name4-(2-phenylmethoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione
PubChem CID86574806
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name4-(2-phenylmethoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione
SMILESO=C(CC(=O)c1ncn[nH]1)Cc1ccccc1OCc1ccccc1
InChIInChI=1S/C19H17N3O3/c23-16(11-17(24)19-20-13-21-22-19)10-15-8-4-5-9-18(15)25-12-14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,20,21,22)
InChIKeyNVNGKNAZFGLUGH-UHFFFAOYSA-N
XLogP2.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.77
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-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
CID 71814829
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

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylmethoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione?
The IUPAC name of 4-(2-phenylmethoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione (CID 86574806) is 4-(2-phenylmethoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione.
What is the SMILES notation for 4-(2-phenylmethoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione?
The canonical SMILES for 4-(2-phenylmethoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione is O=C(CC(=O)c1ncn[nH]1)Cc1ccccc1OCc1ccccc1.
What is the InChIKey of 4-(2-phenylmethoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione?
The InChIKey is NVNGKNAZFGLUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c23-16(11-17(24)19-20-13-21-22-19)10-15-8-4-5-9-18(15)25-12-14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,20,21,22).
What are the key properties of 4-(2-phenylmethoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione?
4-(2-phenylmethoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione has a molecular weight of 335.36 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylmethoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)butane-1,3-dione is sourced from PubChem (CID 86574806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).