1-[5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-yl]-1,2,4-triazol-3-amine

C16H13F9N8O2S — CID 162493014

IUPAC1-[5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-yl]-1,2,4-triazol-3-amine
SMILESCCS(=O)(=O)c1cnc(-n2cnc(N)n2)nc1-c1ncc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C16H13F9N8O2S/c1-3-36(34,35)7-4-28-12(33-6-29-11(26)31-33)30-9(7)10-27-5-8(32(10)2)13(17,18)14(19,20)15(21,22)16(23,24)25/h4-6H,3H2,1-2H3,(H2,26,31)
InChIKeyQHNRORCHUBGWHB-UHFFFAOYSA-N
MW552.38 g/mol
LogP2.76
Rot. Bonds7

About 1-[5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-yl]-1,2,4-triazol-3-amine

1-[5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-yl]-1,2,4-triazol-3-amine (PubChem CID 162493014) has the molecular formula C16H13F9N8O2S and a molecular weight of 552.38 g/mol. Its IUPAC name is 1-[5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-yl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-[5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-yl]-1,2,4-triazol-3-amine
PubChem CID162493014
Molecular FormulaC16H13F9N8O2S
Molecular Weight552.38 g/mol
Exact Mass552.07
IUPAC Name1-[5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-yl]-1,2,4-triazol-3-amine
SMILESCCS(=O)(=O)c1cnc(-n2cnc(N)n2)nc1-c1ncc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C16H13F9N8O2S/c1-3-36(34,35)7-4-28-12(33-6-29-11(26)31-33)30-9(7)10-27-5-8(32(10)2)13(17,18)14(19,20)15(21,22)16(23,24)25/h4-6H,3H2,1-2H3,(H2,26,31)
InChIKeyQHNRORCHUBGWHB-UHFFFAOYSA-N
XLogP2.76
TPSA134.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-yl]-1,2,4-triazol-3-amine?
The IUPAC name of 1-[5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-yl]-1,2,4-triazol-3-amine (CID 162493014) is 1-[5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-yl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-[5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-yl]-1,2,4-triazol-3-amine?
The canonical SMILES for 1-[5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-yl]-1,2,4-triazol-3-amine is CCS(=O)(=O)c1cnc(-n2cnc(N)n2)nc1-c1ncc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1C.
What is the InChIKey of 1-[5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-yl]-1,2,4-triazol-3-amine?
The InChIKey is QHNRORCHUBGWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F9N8O2S/c1-3-36(34,35)7-4-28-12(33-6-29-11(26)31-33)30-9(7)10-27-5-8(32(10)2)13(17,18)14(19,20)15(21,22)16(23,24)25/h4-6H,3H2,1-2H3,(H2,26,31).
What are the key properties of 1-[5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-yl]-1,2,4-triazol-3-amine?
1-[5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-yl]-1,2,4-triazol-3-amine has a molecular weight of 552.38 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-yl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 162493014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).