5-[(4-ethylphenyl)sulfonylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C20H18N4O3S — CID 58447980

IUPAC5-[(4-ethylphenyl)sulfonylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1ccc(S(=O)(=O)Cc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)cc1
InChIInChI=1S/C20H18N4O3S/c1-2-14-8-10-17(11-9-14)28(26,27)13-16-12-18(25)24-20(21-16)22-19(23-24)15-6-4-3-5-7-15/h3-12H,2,13H2,1H3,(H,21,22,23)
InChIKeyKOUWYULTJRSHKG-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.62
Rot. Bonds5

About 5-[(4-ethylphenyl)sulfonylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(4-ethylphenyl)sulfonylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58447980) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 5-[(4-ethylphenyl)sulfonylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-ethylphenyl)sulfonylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58447980
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name5-[(4-ethylphenyl)sulfonylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1ccc(S(=O)(=O)Cc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)cc1
InChIInChI=1S/C20H18N4O3S/c1-2-14-8-10-17(11-9-14)28(26,27)13-16-12-18(25)24-20(21-16)22-19(23-24)15-6-4-3-5-7-15/h3-12H,2,13H2,1H3,(H,21,22,23)
InChIKeyKOUWYULTJRSHKG-UHFFFAOYSA-N
XLogP2.62
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylphenyl)sulfonylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(4-ethylphenyl)sulfonylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58447980) is 5-[(4-ethylphenyl)sulfonylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(4-ethylphenyl)sulfonylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(4-ethylphenyl)sulfonylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCc1ccc(S(=O)(=O)Cc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)cc1.
What is the InChIKey of 5-[(4-ethylphenyl)sulfonylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KOUWYULTJRSHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-2-14-8-10-17(11-9-14)28(26,27)13-16-12-18(25)24-20(21-16)22-19(23-24)15-6-4-3-5-7-15/h3-12H,2,13H2,1H3,(H,21,22,23).
What are the key properties of 5-[(4-ethylphenyl)sulfonylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(4-ethylphenyl)sulfonylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 394.46 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylphenyl)sulfonylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58447980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).