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

C20H14F4N6OS — CID 18554425

IUPAC2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1ncnc2c1nnn2Cc1ccccc1F)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H14F4N6OS/c21-15-4-2-1-3-12(15)9-30-18-17(28-29-30)19(26-11-25-18)32-10-16(31)27-14-7-5-13(6-8-14)20(22,23)24/h1-8,11H,9-10H2,(H,27,31)
InChIKeyIZBSGNJIHIQYRT-UHFFFAOYSA-N
MW462.43 g/mol
LogP4.16
Rot. Bonds6

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

2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 18554425) has the molecular formula C20H14F4N6OS and a molecular weight of 462.43 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID18554425
Molecular FormulaC20H14F4N6OS
Molecular Weight462.43 g/mol
Exact Mass462.09
IUPAC Name2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1ncnc2c1nnn2Cc1ccccc1F)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H14F4N6OS/c21-15-4-2-1-3-12(15)9-30-18-17(28-29-30)19(26-11-25-18)32-10-16(31)27-14-7-5-13(6-8-14)20(22,23)24/h1-8,11H,9-10H2,(H,27,31)
InChIKeyIZBSGNJIHIQYRT-UHFFFAOYSA-N
XLogP4.16
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18554424
2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 41027732
2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 43955094
1-(azepan-1-yl)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
CID 7160700
2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-piperidin-1-ylethanone
CID 7118843
2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 41027651
N-(4-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955147
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 42248781
methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate
CID 18554387
methyl (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7160726
(2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7160731
N-(4-fluorophenyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955079

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide (CID 18554425) is 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(CSc1ncnc2c1nnn2Cc1ccccc1F)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IZBSGNJIHIQYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N6OS/c21-15-4-2-1-3-12(15)9-30-18-17(28-29-30)19(26-11-25-18)32-10-16(31)27-14-7-5-13(6-8-14)20(22,23)24/h1-8,11H,9-10H2,(H,27,31).
What are the key properties of 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 462.43 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 18554425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).