6-fluoro-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,2-dihydrobenzotriazol-5-ol

C17H20FN5O3S — CID 169211611

IUPAC6-fluoro-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,2-dihydrobenzotriazol-5-ol
SMILESCS(=O)(=O)N1CCN(c2ccc(N3NNc4cc(F)c(O)cc43)cc2)CC1
InChIInChI=1S/C17H20FN5O3S/c1-27(25,26)22-8-6-21(7-9-22)12-2-4-13(5-3-12)23-16-11-17(24)14(18)10-15(16)19-20-23/h2-5,10-11,19-20,24H,6-9H2,1H3
InChIKeyMIEXVHRMXPKQOL-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.60
Rot. Bonds3

About 6-fluoro-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,2-dihydrobenzotriazol-5-ol

6-fluoro-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,2-dihydrobenzotriazol-5-ol (PubChem CID 169211611) has the molecular formula C17H20FN5O3S and a molecular weight of 393.44 g/mol. Its IUPAC name is 6-fluoro-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,2-dihydrobenzotriazol-5-ol.

Molecular Properties

Compound Name6-fluoro-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,2-dihydrobenzotriazol-5-ol
PubChem CID169211611
Molecular FormulaC17H20FN5O3S
Molecular Weight393.44 g/mol
Exact Mass393.13
IUPAC Name6-fluoro-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,2-dihydrobenzotriazol-5-ol
SMILESCS(=O)(=O)N1CCN(c2ccc(N3NNc4cc(F)c(O)cc43)cc2)CC1
InChIInChI=1S/C17H20FN5O3S/c1-27(25,26)22-8-6-21(7-9-22)12-2-4-13(5-3-12)23-16-11-17(24)14(18)10-15(16)19-20-23/h2-5,10-11,19-20,24H,6-9H2,1H3
InChIKeyMIEXVHRMXPKQOL-UHFFFAOYSA-N
XLogP1.60
TPSA88.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

6-(4-methylsulfonylpiperazin-1-yl)naphthalen-2-ol
CID 67206897
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1-(4-fluoro-3-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indole-2-carboxylic acid
CID 170685667
(3aS,6aR)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
CID 146613422
5,7-difluoro-1-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]indazol-6-ol
CID 163233481
2-fluoro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1087170
N-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzamide
CID 59145502
N-hydroxy-4-(4-methylsulfonylpiperazin-1-yl)benzamide
CID 11231850
N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 62994333
2-amino-5-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenol
CID 89330647
3-fluoro-5-(4-methylsulfonylpiperazin-1-yl)aniline
CID 62992237
4-fluoro-2-(4-methylsulfonylpiperazin-1-yl)aniline
CID 62992588

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,2-dihydrobenzotriazol-5-ol?
The IUPAC name of 6-fluoro-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,2-dihydrobenzotriazol-5-ol (CID 169211611) is 6-fluoro-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,2-dihydrobenzotriazol-5-ol.
What is the SMILES notation for 6-fluoro-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,2-dihydrobenzotriazol-5-ol?
The canonical SMILES for 6-fluoro-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,2-dihydrobenzotriazol-5-ol is CS(=O)(=O)N1CCN(c2ccc(N3NNc4cc(F)c(O)cc43)cc2)CC1.
What is the InChIKey of 6-fluoro-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,2-dihydrobenzotriazol-5-ol?
The InChIKey is MIEXVHRMXPKQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O3S/c1-27(25,26)22-8-6-21(7-9-22)12-2-4-13(5-3-12)23-16-11-17(24)14(18)10-15(16)19-20-23/h2-5,10-11,19-20,24H,6-9H2,1H3.
What are the key properties of 6-fluoro-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,2-dihydrobenzotriazol-5-ol?
6-fluoro-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,2-dihydrobenzotriazol-5-ol has a molecular weight of 393.44 g/mol, XLogP of 1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,2-dihydrobenzotriazol-5-ol is sourced from PubChem (CID 169211611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).