1,3-benzodioxol-5-yl-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone

C19H16FN3O4 — CID 42731173

IUPAC1,3-benzodioxol-5-yl-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone
SMILESCC(C)Oc1nc(-c2cccc(F)c2)n(C(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H16FN3O4/c1-11(2)27-19-21-17(12-4-3-5-14(20)8-12)23(22-19)18(24)13-6-7-15-16(9-13)26-10-25-15/h3-9,11H,10H2,1-2H3
InChIKeyRZXNKTVEQVEALV-UHFFFAOYSA-N
MW369.35 g/mol
LogP3.29
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone

1,3-benzodioxol-5-yl-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone (PubChem CID 42731173) has the molecular formula C19H16FN3O4 and a molecular weight of 369.35 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone
PubChem CID42731173
Molecular FormulaC19H16FN3O4
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name1,3-benzodioxol-5-yl-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone
SMILESCC(C)Oc1nc(-c2cccc(F)c2)n(C(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H16FN3O4/c1-11(2)27-19-21-17(12-4-3-5-14(20)8-12)23(22-19)18(24)13-6-7-15-16(9-13)26-10-25-15/h3-9,11H,10H2,1-2H3
InChIKeyRZXNKTVEQVEALV-UHFFFAOYSA-N
XLogP3.29
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,3-benzodioxol-5-yl-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-benzodioxol-5-yl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729433
(4-ethylphenyl)-[5-(3-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]methanone
CID 42730290
[5-(3-methoxyphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 1062031
1,3-benzodioxol-5-yl-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802685
[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 42730068
[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 42730154
(4-ethylphenyl)-[5-(4-ethylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone
CID 1062093
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide
CID 42809860
[5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
CID 1062023
N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide
CID 4252736
N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1030294
1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-3-(2-methylphenyl)urea
CID 42777466

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone (CID 42731173) is 1,3-benzodioxol-5-yl-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone is CC(C)Oc1nc(-c2cccc(F)c2)n(C(=O)c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone?
The InChIKey is RZXNKTVEQVEALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4/c1-11(2)27-19-21-17(12-4-3-5-14(20)8-12)23(22-19)18(24)13-6-7-15-16(9-13)26-10-25-15/h3-9,11H,10H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone?
1,3-benzodioxol-5-yl-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone has a molecular weight of 369.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 42731173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).