[4-(benzotriazol-1-yl)-5-fluoropyrazol-1-yl] thiohypofluorite

C9H5F2N5S — CID 139501619

IUPAC[4-(benzotriazol-1-yl)-5-fluoropyrazol-1-yl] thiohypofluorite
SMILESFSn1ncc(-n2nnc3ccccc32)c1F
InChIInChI=1S/C9H5F2N5S/c10-9-8(5-12-16(9)17-11)15-7-4-2-1-3-6(7)13-14-15/h1-5H
InChIKeyKHHFXUSXHFIODX-UHFFFAOYSA-N
MW253.24 g/mol
LogP2.14
Rot. Bonds2

About [4-(benzotriazol-1-yl)-5-fluoropyrazol-1-yl] thiohypofluorite

[4-(benzotriazol-1-yl)-5-fluoropyrazol-1-yl] thiohypofluorite (PubChem CID 139501619) has the molecular formula C9H5F2N5S and a molecular weight of 253.24 g/mol. Its IUPAC name is [4-(benzotriazol-1-yl)-5-fluoropyrazol-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[4-(benzotriazol-1-yl)-5-fluoropyrazol-1-yl] thiohypofluorite
PubChem CID139501619
Molecular FormulaC9H5F2N5S
Molecular Weight253.24 g/mol
Exact Mass253.02
IUPAC Name[4-(benzotriazol-1-yl)-5-fluoropyrazol-1-yl] thiohypofluorite
SMILESFSn1ncc(-n2nnc3ccccc32)c1F
InChIInChI=1S/C9H5F2N5S/c10-9-8(5-12-16(9)17-11)15-7-4-2-1-3-6(7)13-14-15/h1-5H
InChIKeyKHHFXUSXHFIODX-UHFFFAOYSA-N
XLogP2.14
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 62376112
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[2-(benzotriazol-1-yl)-6-fluorophenyl]methanol
CID 114065329
3-(benzotriazol-1-yl)pyridine-4-carboxylic acid
CID 113269774
1-[2,3-difluoro-4-[(sulfinatoamino)methyl]phenyl]benzotriazole
CID 169099427
1-(2-methoxyphenyl)benzotriazole
CID 53415460
4-(benzotriazol-1-yl)benzene-1,3-diol
CID 19816499
1-[4-(chloromethyl)-3-pyridinyl]benzotriazole
CID 105067552
(1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine
CID 29082017
1-(3,5,6-trifluoro-2-pyridinyl)benzotriazole
CID 114072752
2-(benzotriazol-1-yl)quinoxaline
CID 11096911
tris(benzotriazol-1-yl)borane
CID 101187740

Frequently Asked Questions

What is the IUPAC name of [4-(benzotriazol-1-yl)-5-fluoropyrazol-1-yl] thiohypofluorite?
The IUPAC name of [4-(benzotriazol-1-yl)-5-fluoropyrazol-1-yl] thiohypofluorite (CID 139501619) is [4-(benzotriazol-1-yl)-5-fluoropyrazol-1-yl] thiohypofluorite.
What is the SMILES notation for [4-(benzotriazol-1-yl)-5-fluoropyrazol-1-yl] thiohypofluorite?
The canonical SMILES for [4-(benzotriazol-1-yl)-5-fluoropyrazol-1-yl] thiohypofluorite is FSn1ncc(-n2nnc3ccccc32)c1F.
What is the InChIKey of [4-(benzotriazol-1-yl)-5-fluoropyrazol-1-yl] thiohypofluorite?
The InChIKey is KHHFXUSXHFIODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2N5S/c10-9-8(5-12-16(9)17-11)15-7-4-2-1-3-6(7)13-14-15/h1-5H.
What are the key properties of [4-(benzotriazol-1-yl)-5-fluoropyrazol-1-yl] thiohypofluorite?
[4-(benzotriazol-1-yl)-5-fluoropyrazol-1-yl] thiohypofluorite has a molecular weight of 253.24 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzotriazol-1-yl)-5-fluoropyrazol-1-yl] thiohypofluorite is sourced from PubChem (CID 139501619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).