1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one

C18H18FN3OS — CID 46256816

IUPAC1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESCSc1ccc(N2C(=O)N3CCCN3C2c2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FN3OS/c1-24-16-9-7-15(8-10-16)22-17(13-3-5-14(19)6-4-13)20-11-2-12-21(20)18(22)23/h3-10,17H,2,11-12H2,1H3
InChIKeyNQZWBJYBEBSDQK-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.11
Rot. Bonds3

About 1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one

1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (PubChem CID 46256816) has the molecular formula C18H18FN3OS and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
PubChem CID46256816
Molecular FormulaC18H18FN3OS
Molecular Weight343.43 g/mol
Exact Mass343.12
IUPAC Name1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESCSc1ccc(N2C(=O)N3CCCN3C2c2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FN3OS/c1-24-16-9-7-15(8-10-16)22-17(13-3-5-14(19)6-4-13)20-11-2-12-21(20)18(22)23/h3-10,17H,2,11-12H2,1H3
InChIKeyNQZWBJYBEBSDQK-UHFFFAOYSA-N
XLogP4.11
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The IUPAC name of 1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (CID 46256816) is 1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The canonical SMILES for 1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is CSc1ccc(N2C(=O)N3CCCN3C2c2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The InChIKey is NQZWBJYBEBSDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3OS/c1-24-16-9-7-15(8-10-16)22-17(13-3-5-14(19)6-4-13)20-11-2-12-21(20)18(22)23/h3-10,17H,2,11-12H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one has a molecular weight of 343.43 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is sourced from PubChem (CID 46256816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).