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

C19H14ClFN6OS — CID 18554524

IUPACN-[(2-chlorophenyl)methyl]-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESO=C(CSc1ncnc2c1nnn2-c1ccc(F)cc1)NCc1ccccc1Cl
InChIInChI=1S/C19H14ClFN6OS/c20-15-4-2-1-3-12(15)9-22-16(28)10-29-19-17-18(23-11-24-19)27(26-25-17)14-7-5-13(21)6-8-14/h1-8,11H,9-10H2,(H,22,28)
InChIKeyLERHQXUXIJSIDO-UHFFFAOYSA-N
MW428.88 g/mol
LogP3.41
Rot. Bonds6

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

N-[(2-chlorophenyl)methyl]-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (PubChem CID 18554524) has the molecular formula C19H14ClFN6OS and a molecular weight of 428.88 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
PubChem CID18554524
Molecular FormulaC19H14ClFN6OS
Molecular Weight428.88 g/mol
Exact Mass428.06
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESO=C(CSc1ncnc2c1nnn2-c1ccc(F)cc1)NCc1ccccc1Cl
InChIInChI=1S/C19H14ClFN6OS/c20-15-4-2-1-3-12(15)9-22-16(28)10-29-19-17-18(23-11-24-19)27(26-25-17)14-7-5-13(21)6-8-14/h1-8,11H,9-10H2,(H,22,28)
InChIKeyLERHQXUXIJSIDO-UHFFFAOYSA-N
XLogP3.41
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18554514
2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone
CID 7118966
N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554522
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 7118771
N-(2-phenylethyl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 7163346
N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 7118932
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 18554464
N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554513
1-(2,3-dihydroindol-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
CID 7118926
2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16806752
N-[(4-fluorophenyl)methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653470
N-(2-methylphenyl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 7163319

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (CID 18554524) is N-[(2-chlorophenyl)methyl]-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is O=C(CSc1ncnc2c1nnn2-c1ccc(F)cc1)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The InChIKey is LERHQXUXIJSIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN6OS/c20-15-4-2-1-3-12(15)9-22-16(28)10-29-19-17-18(23-11-24-19)27(26-25-17)14-7-5-13(21)6-8-14/h1-8,11H,9-10H2,(H,22,28).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
N-[(2-chlorophenyl)methyl]-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide has a molecular weight of 428.88 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is sourced from PubChem (CID 18554524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).