[4-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-5-methyltriazol-2-yl] thiohypofluorite

C9H12FN5OS — CID 170791998

IUPAC[4-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-5-methyltriazol-2-yl] thiohypofluorite
SMILESCCn1cc(C(O)c2nn(SF)nc2C)cn1
InChIInChI=1S/C9H12FN5OS/c1-3-14-5-7(4-11-14)9(16)8-6(2)12-15(13-8)17-10/h4-5,9,16H,3H2,1-2H3
InChIKeyMYBSPIIFNCORIS-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.27
Rot. Bonds4

About [4-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-5-methyltriazol-2-yl] thiohypofluorite

[4-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-5-methyltriazol-2-yl] thiohypofluorite (PubChem CID 170791998) has the molecular formula C9H12FN5OS and a molecular weight of 257.29 g/mol. Its IUPAC name is [4-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-5-methyltriazol-2-yl] thiohypofluorite.

Molecular Properties

Compound Name[4-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-5-methyltriazol-2-yl] thiohypofluorite
PubChem CID170791998
Molecular FormulaC9H12FN5OS
Molecular Weight257.29 g/mol
Exact Mass257.07
IUPAC Name[4-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-5-methyltriazol-2-yl] thiohypofluorite
SMILESCCn1cc(C(O)c2nn(SF)nc2C)cn1
InChIInChI=1S/C9H12FN5OS/c1-3-14-5-7(4-11-14)9(16)8-6(2)12-15(13-8)17-10/h4-5,9,16H,3H2,1-2H3
InChIKeyMYBSPIIFNCORIS-UHFFFAOYSA-N
XLogP1.27
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-Bromo-1-(difluoromethyl)pyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol
CID 164719439
[1-Ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol
CID 164719440
[1-(2,2-Difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol
CID 166559780
[3-Chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]-(2,5-dimethyltriazol-4-yl)methanol
CID 166560187
[1-Ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol
CID 166560240
[1-(2,2-Difluoroethyl)pyrazol-4-yl]-(2,5-dimethyltriazol-4-yl)methanol
CID 167278955
(1,3-Dimethylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanol
CID 169671135
(1-Methylpyrazol-3-yl)-(1-methylpyrazol-4-yl)methanol
CID 65195705
(1-Ethylpyrazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol
CID 105081866
(1-Ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol
CID 164718644
[1-(Cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol
CID 164719031
(1-Ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol
CID 164719305

Frequently Asked Questions

What is the IUPAC name of [4-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-5-methyltriazol-2-yl] thiohypofluorite?
The IUPAC name of [4-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-5-methyltriazol-2-yl] thiohypofluorite (CID 170791998) is [4-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-5-methyltriazol-2-yl] thiohypofluorite.
What is the SMILES notation for [4-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-5-methyltriazol-2-yl] thiohypofluorite?
The canonical SMILES for [4-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-5-methyltriazol-2-yl] thiohypofluorite is CCn1cc(C(O)c2nn(SF)nc2C)cn1.
What is the InChIKey of [4-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-5-methyltriazol-2-yl] thiohypofluorite?
The InChIKey is MYBSPIIFNCORIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN5OS/c1-3-14-5-7(4-11-14)9(16)8-6(2)12-15(13-8)17-10/h4-5,9,16H,3H2,1-2H3.
What are the key properties of [4-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-5-methyltriazol-2-yl] thiohypofluorite?
[4-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-5-methyltriazol-2-yl] thiohypofluorite has a molecular weight of 257.29 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-5-methyltriazol-2-yl] thiohypofluorite is sourced from PubChem (CID 170791998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).