2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide

C13H11FN6OS — CID 6623682

IUPAC2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESNC(=O)CSc1ncnc2c1nnn2Cc1ccc(F)cc1
InChIInChI=1S/C13H11FN6OS/c14-9-3-1-8(2-4-9)5-20-12-11(18-19-20)13(17-7-16-12)22-6-10(15)21/h1-4,7H,5-6H2,(H2,15,21)
InChIKeyPPPXTBHNAOAOJC-UHFFFAOYSA-N
MW318.34 g/mol
LogP0.99
Rot. Bonds5

About 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide

2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (PubChem CID 6623682) has the molecular formula C13H11FN6OS and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
PubChem CID6623682
Molecular FormulaC13H11FN6OS
Molecular Weight318.34 g/mol
Exact Mass318.07
IUPAC Name2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESNC(=O)CSc1ncnc2c1nnn2Cc1ccc(F)cc1
InChIInChI=1S/C13H11FN6OS/c14-9-3-1-8(2-4-9)5-20-12-11(18-19-20)13(17-7-16-12)22-6-10(15)21/h1-4,7H,5-6H2,(H2,15,21)
InChIKeyPPPXTBHNAOAOJC-UHFFFAOYSA-N
XLogP0.99
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (CID 6623682) is 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is NC(=O)CSc1ncnc2c1nnn2Cc1ccc(F)cc1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The InChIKey is PPPXTBHNAOAOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN6OS/c14-9-3-1-8(2-4-9)5-20-12-11(18-19-20)13(17-7-16-12)22-6-10(15)21/h1-4,7H,5-6H2,(H2,15,21).
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide has a molecular weight of 318.34 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is sourced from PubChem (CID 6623682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).