2-benzyl-5-[(2,5-dimethylfuran-3-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C19H18N4O2S — CID 24960030

IUPAC2-benzyl-5-[(2,5-dimethylfuran-3-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(SCc2cc(=O)n3[nH]c(Cc4ccccc4)nc3n2)c(C)o1
InChIInChI=1S/C19H18N4O2S/c1-12-8-16(13(2)25-12)26-11-15-10-18(24)23-19(20-15)21-17(22-23)9-14-6-4-3-5-7-14/h3-8,10H,9,11H2,1-2H3,(H,20,21,22)
InChIKeyOVTBBAVPIGGMRM-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.51
Rot. Bonds5

About 2-benzyl-5-[(2,5-dimethylfuran-3-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-benzyl-5-[(2,5-dimethylfuran-3-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 24960030) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 2-benzyl-5-[(2,5-dimethylfuran-3-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzyl-5-[(2,5-dimethylfuran-3-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID24960030
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name2-benzyl-5-[(2,5-dimethylfuran-3-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(SCc2cc(=O)n3[nH]c(Cc4ccccc4)nc3n2)c(C)o1
InChIInChI=1S/C19H18N4O2S/c1-12-8-16(13(2)25-12)26-11-15-10-18(24)23-19(20-15)21-17(22-23)9-14-6-4-3-5-7-14/h3-8,10H,9,11H2,1-2H3,(H,20,21,22)
InChIKeyOVTBBAVPIGGMRM-UHFFFAOYSA-N
XLogP3.51
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(2,5-dimethylfuran-3-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-benzyl-5-[(2,5-dimethylfuran-3-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 24960030) is 2-benzyl-5-[(2,5-dimethylfuran-3-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-benzyl-5-[(2,5-dimethylfuran-3-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-benzyl-5-[(2,5-dimethylfuran-3-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(SCc2cc(=O)n3[nH]c(Cc4ccccc4)nc3n2)c(C)o1.
What is the InChIKey of 2-benzyl-5-[(2,5-dimethylfuran-3-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OVTBBAVPIGGMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-12-8-16(13(2)25-12)26-11-15-10-18(24)23-19(20-15)21-17(22-23)9-14-6-4-3-5-7-14/h3-8,10H,9,11H2,1-2H3,(H,20,21,22).
What are the key properties of 2-benzyl-5-[(2,5-dimethylfuran-3-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-benzyl-5-[(2,5-dimethylfuran-3-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 366.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(2,5-dimethylfuran-3-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 24960030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).