6-methylsulfonyl-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C18H16N4O2S — CID 136675382

IUPAC6-methylsulfonyl-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCS(=O)(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccccc1
InChIInChI=1S/C18H16N4O2S/c1-25(23,24)17-15(13-8-4-2-5-9-13)21-18-19-12-20-22(18)16(17)14-10-6-3-7-11-14/h2-12,16H,1H3,(H,19,20,21)
InChIKeySJVAEDUUBMQBEW-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.71
Rot. Bonds3

About 6-methylsulfonyl-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

6-methylsulfonyl-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136675382) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 6-methylsulfonyl-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-methylsulfonyl-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136675382
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name6-methylsulfonyl-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCS(=O)(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccccc1
InChIInChI=1S/C18H16N4O2S/c1-25(23,24)17-15(13-8-4-2-5-9-13)21-18-19-12-20-22(18)16(17)14-10-6-3-7-11-14/h2-12,16H,1H3,(H,19,20,21)
InChIKeySJVAEDUUBMQBEW-UHFFFAOYSA-N
XLogP2.71
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-methylsulfonyl-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136675382) is 6-methylsulfonyl-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-methylsulfonyl-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-methylsulfonyl-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is CS(=O)(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccccc1.
What is the InChIKey of 6-methylsulfonyl-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SJVAEDUUBMQBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-25(23,24)17-15(13-8-4-2-5-9-13)21-18-19-12-20-22(18)16(17)14-10-6-3-7-11-14/h2-12,16H,1H3,(H,19,20,21).
What are the key properties of 6-methylsulfonyl-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
6-methylsulfonyl-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 352.42 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136675382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).