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

C13H11FN6OS — CID 43955079

IUPACN-(4-fluorophenyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
SMILESCn1nnc2c(SCC(=O)Nc3ccc(F)cc3)ncnc21
InChIInChI=1S/C13H11FN6OS/c1-20-12-11(18-19-20)13(16-7-15-12)22-6-10(21)17-9-4-2-8(14)3-5-9/h2-5,7H,6H2,1H3,(H,17,21)
InChIKeyINZJRGXTBULVIO-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.63
Rot. Bonds4

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

N-(4-fluorophenyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide (PubChem CID 43955079) has the molecular formula C13H11FN6OS and a molecular weight of 318.34 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
PubChem CID43955079
Molecular FormulaC13H11FN6OS
Molecular Weight318.34 g/mol
Exact Mass318.07
IUPAC NameN-(4-fluorophenyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
SMILESCn1nnc2c(SCC(=O)Nc3ccc(F)cc3)ncnc21
InChIInChI=1S/C13H11FN6OS/c1-20-12-11(18-19-20)13(16-7-15-12)22-6-10(21)17-9-4-2-8(14)3-5-9/h2-5,7H,6H2,1H3,(H,17,21)
InChIKeyINZJRGXTBULVIO-UHFFFAOYSA-N
XLogP1.63
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 43955094
N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554522
N-(1,3-benzodioxol-5-yl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955090
methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate
CID 18554387
N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554513
N-(4-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955147
N-[(4-methylphenyl)methyl]-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955116
N-(furan-2-ylmethyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955111
N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 7118932
N-(4-bromophenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41027606
2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 18554425
2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18554514

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide?
The IUPAC name of N-(4-fluorophenyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide (CID 43955079) is N-(4-fluorophenyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide is Cn1nnc2c(SCC(=O)Nc3ccc(F)cc3)ncnc21.
What is the InChIKey of N-(4-fluorophenyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide?
The InChIKey is INZJRGXTBULVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN6OS/c1-20-12-11(18-19-20)13(16-7-15-12)22-6-10(21)17-9-4-2-8(14)3-5-9/h2-5,7H,6H2,1H3,(H,17,21).
What are the key properties of N-(4-fluorophenyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide?
N-(4-fluorophenyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide has a molecular weight of 318.34 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide is sourced from PubChem (CID 43955079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).