2-benzyl-5-[(2,4-dimethoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C21H20N4O3S — CID 72948068

IUPAC2-benzyl-5-[(2,4-dimethoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(SCc2cc(=O)n3[nH]c(Cc4ccccc4)nc3n2)c(OC)c1
InChIInChI=1S/C21H20N4O3S/c1-27-16-8-9-18(17(12-16)28-2)29-13-15-11-20(26)25-21(22-15)23-19(24-25)10-14-6-4-3-5-7-14/h3-9,11-12H,10,13H2,1-2H3,(H,22,23,24)
InChIKeyDPKNWOHSYIMFCJ-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.32
Rot. Bonds7

About 2-benzyl-5-[(2,4-dimethoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-benzyl-5-[(2,4-dimethoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 72948068) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-benzyl-5-[(2,4-dimethoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzyl-5-[(2,4-dimethoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID72948068
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name2-benzyl-5-[(2,4-dimethoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(SCc2cc(=O)n3[nH]c(Cc4ccccc4)nc3n2)c(OC)c1
InChIInChI=1S/C21H20N4O3S/c1-27-16-8-9-18(17(12-16)28-2)29-13-15-11-20(26)25-21(22-15)23-19(24-25)10-14-6-4-3-5-7-14/h3-9,11-12H,10,13H2,1-2H3,(H,22,23,24)
InChIKeyDPKNWOHSYIMFCJ-UHFFFAOYSA-N
XLogP3.32
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(2,4-dimethoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-benzyl-5-[(2,4-dimethoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 72948068) is 2-benzyl-5-[(2,4-dimethoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-benzyl-5-[(2,4-dimethoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-benzyl-5-[(2,4-dimethoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COc1ccc(SCc2cc(=O)n3[nH]c(Cc4ccccc4)nc3n2)c(OC)c1.
What is the InChIKey of 2-benzyl-5-[(2,4-dimethoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is DPKNWOHSYIMFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-27-16-8-9-18(17(12-16)28-2)29-13-15-11-20(26)25-21(22-15)23-19(24-25)10-14-6-4-3-5-7-14/h3-9,11-12H,10,13H2,1-2H3,(H,22,23,24).
What are the key properties of 2-benzyl-5-[(2,4-dimethoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-benzyl-5-[(2,4-dimethoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 408.48 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(2,4-dimethoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 72948068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).