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

C13H13N5O2S — CID 79836702

IUPAC5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cc(N)ccc1SCc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C13H13N5O2S/c1-20-10-4-8(14)2-3-11(10)21-6-9-5-12(19)18-13(17-9)15-7-16-18/h2-5,7H,6,14H2,1H3,(H,15,16,17)
InChIKeyGDOFDBULPZMLED-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.30
Rot. Bonds4

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

5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 79836702) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID79836702
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cc(N)ccc1SCc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C13H13N5O2S/c1-20-10-4-8(14)2-3-11(10)21-6-9-5-12(19)18-13(17-9)15-7-16-18/h2-5,7H,6,14H2,1H3,(H,15,16,17)
InChIKeyGDOFDBULPZMLED-UHFFFAOYSA-N
XLogP1.30
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 79836702) is 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COc1cc(N)ccc1SCc1cc(=O)n2[nH]cnc2n1.
What is the InChIKey of 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GDOFDBULPZMLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-20-10-4-8(14)2-3-11(10)21-6-9-5-12(19)18-13(17-9)15-7-16-18/h2-5,7H,6,14H2,1H3,(H,15,16,17).
What are the key properties of 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 303.35 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 79836702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).