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

C19H14ClFN6OS — CID 42248781

IUPAC2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-fluorophenyl)acetamide
SMILESO=C(CSc1ncnc2c1nnn2Cc1ccc(Cl)cc1)Nc1cccc(F)c1
InChIInChI=1S/C19H14ClFN6OS/c20-13-6-4-12(5-7-13)9-27-18-17(25-26-27)19(23-11-22-18)29-10-16(28)24-15-3-1-2-14(21)8-15/h1-8,11H,9-10H2,(H,24,28)
InChIKeyPTRGWQZRXGTGJO-UHFFFAOYSA-N
MW428.88 g/mol
LogP3.79
Rot. Bonds6

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

2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-fluorophenyl)acetamide (PubChem CID 42248781) has the molecular formula C19H14ClFN6OS and a molecular weight of 428.88 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-fluorophenyl)acetamide
PubChem CID42248781
Molecular FormulaC19H14ClFN6OS
Molecular Weight428.88 g/mol
Exact Mass428.06
IUPAC Name2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-fluorophenyl)acetamide
SMILESO=C(CSc1ncnc2c1nnn2Cc1ccc(Cl)cc1)Nc1cccc(F)c1
InChIInChI=1S/C19H14ClFN6OS/c20-13-6-4-12(5-7-13)9-27-18-17(25-26-27)19(23-11-22-18)29-10-16(28)24-15-3-1-2-14(21)8-15/h1-8,11H,9-10H2,(H,24,28)
InChIKeyPTRGWQZRXGTGJO-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 42248788
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 42248779
2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 41027651
N-(3-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955146
N-benzyl-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554449
N-(4-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955147
methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate
CID 18554387
2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18554424
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 42248775
1-(4-chlorophenyl)-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
CID 18554458
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 7118771
N-(4-bromophenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41027606

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-fluorophenyl)acetamide (CID 42248781) is 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-fluorophenyl)acetamide is O=C(CSc1ncnc2c1nnn2Cc1ccc(Cl)cc1)Nc1cccc(F)c1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-fluorophenyl)acetamide?
The InChIKey is PTRGWQZRXGTGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN6OS/c20-13-6-4-12(5-7-13)9-27-18-17(25-26-27)19(23-11-22-18)29-10-16(28)24-15-3-1-2-14(21)8-15/h1-8,11H,9-10H2,(H,24,28).
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-fluorophenyl)acetamide?
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-fluorophenyl)acetamide has a molecular weight of 428.88 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 42248781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).