4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyrimidine

C16H15F2N7O2S — CID 90627011

IUPAC4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESO=S(=O)(c1cc(F)ccc1F)N1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C16H15F2N7O2S/c17-12-1-2-13(18)14(7-12)28(26,27)24-5-3-23(4-6-24)15-8-16(21-10-20-15)25-11-19-9-22-25/h1-2,7-11H,3-6H2
InChIKeyQUZBYOKQPSFEIM-UHFFFAOYSA-N
MW407.41 g/mol
LogP0.85
Rot. Bonds4

About 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyrimidine

4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyrimidine (PubChem CID 90627011) has the molecular formula C16H15F2N7O2S and a molecular weight of 407.41 g/mol. Its IUPAC name is 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyrimidine
PubChem CID90627011
Molecular FormulaC16H15F2N7O2S
Molecular Weight407.41 g/mol
Exact Mass407.10
IUPAC Name4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESO=S(=O)(c1cc(F)ccc1F)N1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C16H15F2N7O2S/c17-12-1-2-13(18)14(7-12)28(26,27)24-5-3-23(4-6-24)15-8-16(21-10-20-15)25-11-19-9-22-25/h1-2,7-11H,3-6H2
InChIKeyQUZBYOKQPSFEIM-UHFFFAOYSA-N
XLogP0.85
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
CID 53006608
4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine
CID 56920406
(2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 37000156
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 50947923
5-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
CID 126797435
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-imidazol-1-yl-2-methylpyrimidine
CID 56700392
(4-pyrrolidin-1-ylsulfonylphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626483
(2-fluorophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626449
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 70703577
3-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine
CID 121145895
3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281614
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600394

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyrimidine (CID 90627011) is 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyrimidine is O=S(=O)(c1cc(F)ccc1F)N1CCN(c2cc(-n3cncn3)ncn2)CC1.
What is the InChIKey of 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is QUZBYOKQPSFEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N7O2S/c17-12-1-2-13(18)14(7-12)28(26,27)24-5-3-23(4-6-24)15-8-16(21-10-20-15)25-11-19-9-22-25/h1-2,7-11H,3-6H2.
What are the key properties of 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyrimidine?
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 407.41 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 90627011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).