5-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfonyl]-1H-1,2,4-triazole

C12H10FN5O2S — CID 71857403

IUPAC5-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfonyl]-1H-1,2,4-triazole
SMILESO=S(=O)(Cc1ccn(-c2ccc(F)cc2)n1)c1ncn[nH]1
InChIInChI=1S/C12H10FN5O2S/c13-9-1-3-11(4-2-9)18-6-5-10(17-18)7-21(19,20)12-14-8-15-16-12/h1-6,8H,7H2,(H,14,15,16)
InChIKeyLLACQVOWUGMWBU-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.10
Rot. Bonds4

About 5-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfonyl]-1H-1,2,4-triazole

5-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfonyl]-1H-1,2,4-triazole (PubChem CID 71857403) has the molecular formula C12H10FN5O2S and a molecular weight of 307.31 g/mol. Its IUPAC name is 5-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfonyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfonyl]-1H-1,2,4-triazole
PubChem CID71857403
Molecular FormulaC12H10FN5O2S
Molecular Weight307.31 g/mol
Exact Mass307.05
IUPAC Name5-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfonyl]-1H-1,2,4-triazole
SMILESO=S(=O)(Cc1ccn(-c2ccc(F)cc2)n1)c1ncn[nH]1
InChIInChI=1S/C12H10FN5O2S/c13-9-1-3-11(4-2-9)18-6-5-10(17-18)7-21(19,20)12-14-8-15-16-12/h1-6,8H,7H2,(H,14,15,16)
InChIKeyLLACQVOWUGMWBU-UHFFFAOYSA-N
XLogP1.10
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfonyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfonyl]-1H-1,2,4-triazole (CID 71857403) is 5-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfonyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfonyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfonyl]-1H-1,2,4-triazole is O=S(=O)(Cc1ccn(-c2ccc(F)cc2)n1)c1ncn[nH]1.
What is the InChIKey of 5-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfonyl]-1H-1,2,4-triazole?
The InChIKey is LLACQVOWUGMWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5O2S/c13-9-1-3-11(4-2-9)18-6-5-10(17-18)7-21(19,20)12-14-8-15-16-12/h1-6,8H,7H2,(H,14,15,16).
What are the key properties of 5-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfonyl]-1H-1,2,4-triazole?
5-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfonyl]-1H-1,2,4-triazole has a molecular weight of 307.31 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfonyl]-1H-1,2,4-triazole is sourced from PubChem (CID 71857403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).