3-[[4-[2-(3-fluorophenyl)ethylimino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol

C19H17FN6O2S — CID 137060933

IUPAC3-[[4-[2-(3-fluorophenyl)ethylimino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESCSc1n/c(=N\CCc2cccc(F)c2)n2ncc(=Cc3cc(O)[nH]c3O)c2n1
InChIInChI=1S/C19H17FN6O2S/c1-29-19-24-16-13(8-12-9-15(27)23-17(12)28)10-22-26(16)18(25-19)21-6-5-11-3-2-4-14(20)7-11/h2-4,7-10,23,27-28H,5-6H2,1H3/b13-8?,21-18+
InChIKeyYYVVQUDQIJIHKJ-KKHNLFKZSA-N
MW412.45 g/mol
LogP1.42
Rot. Bonds5

About 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol

3-[[4-[2-(3-fluorophenyl)ethylimino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137060933) has the molecular formula C19H17FN6O2S and a molecular weight of 412.45 g/mol. Its IUPAC name is 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[4-[2-(3-fluorophenyl)ethylimino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137060933
Molecular FormulaC19H17FN6O2S
Molecular Weight412.45 g/mol
Exact Mass412.11
IUPAC Name3-[[4-[2-(3-fluorophenyl)ethylimino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESCSc1n/c(=N\CCc2cccc(F)c2)n2ncc(=Cc3cc(O)[nH]c3O)c2n1
InChIInChI=1S/C19H17FN6O2S/c1-29-19-24-16-13(8-12-9-15(27)23-17(12)28)10-22-26(16)18(25-19)21-6-5-11-3-2-4-14(20)7-11/h2-4,7-10,23,27-28H,5-6H2,1H3/b13-8?,21-18+
InChIKeyYYVVQUDQIJIHKJ-KKHNLFKZSA-N
XLogP1.42
TPSA111.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137060933) is 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is CSc1n/c(=N\CCc2cccc(F)c2)n2ncc(=Cc3cc(O)[nH]c3O)c2n1.
What is the InChIKey of 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is YYVVQUDQIJIHKJ-KKHNLFKZSA-N. The full InChI is InChI=1S/C19H17FN6O2S/c1-29-19-24-16-13(8-12-9-15(27)23-17(12)28)10-22-26(16)18(25-19)21-6-5-11-3-2-4-14(20)7-11/h2-4,7-10,23,27-28H,5-6H2,1H3/b13-8?,21-18+.
What are the key properties of 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[4-[2-(3-fluorophenyl)ethylimino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 412.45 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137060933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).