4-(2-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride

C18H15FN4O2S — CID 4278030

IUPAC4-(2-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride
SMILESCc1nc2n(n1)C(c1ccccc1)C=C(c1ccc(S(=O)(=O)F)cc1)N2
InChIInChI=1S/C18H15FN4O2S/c1-12-20-18-21-16(13-7-9-15(10-8-13)26(19,24)25)11-17(23(18)22-12)14-5-3-2-4-6-14/h2-11,17H,1H3,(H,20,21,22)
InChIKeyANSDPKGXRTWHEX-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.30
Rot. Bonds3

About 4-(2-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride

4-(2-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride (PubChem CID 4278030) has the molecular formula C18H15FN4O2S and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-(2-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-(2-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride
PubChem CID4278030
Molecular FormulaC18H15FN4O2S
Molecular Weight370.41 g/mol
Exact Mass370.09
IUPAC Name4-(2-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride
SMILESCc1nc2n(n1)C(c1ccccc1)C=C(c1ccc(S(=O)(=O)F)cc1)N2
InChIInChI=1S/C18H15FN4O2S/c1-12-20-18-21-16(13-7-9-15(10-8-13)26(19,24)25)11-17(23(18)22-12)14-5-3-2-4-6-14/h2-11,17H,1H3,(H,20,21,22)
InChIKeyANSDPKGXRTWHEX-UHFFFAOYSA-N
XLogP3.30
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride?
The IUPAC name of 4-(2-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride (CID 4278030) is 4-(2-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride.
What is the SMILES notation for 4-(2-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride?
The canonical SMILES for 4-(2-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride is Cc1nc2n(n1)C(c1ccccc1)C=C(c1ccc(S(=O)(=O)F)cc1)N2.
What is the InChIKey of 4-(2-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride?
The InChIKey is ANSDPKGXRTWHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O2S/c1-12-20-18-21-16(13-7-9-15(10-8-13)26(19,24)25)11-17(23(18)22-12)14-5-3-2-4-6-14/h2-11,17H,1H3,(H,20,21,22).
What are the key properties of 4-(2-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride?
4-(2-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride has a molecular weight of 370.41 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzenesulfonyl fluoride is sourced from PubChem (CID 4278030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).