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

C12H7FN6S — CID 7163443

IUPAC2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetonitrile
SMILESN#CCSc1ncnc2c1nnn2-c1ccc(F)cc1
InChIInChI=1S/C12H7FN6S/c13-8-1-3-9(4-2-8)19-11-10(17-18-19)12(16-7-15-11)20-6-5-14/h1-4,7H,6H2
InChIKeyYNNVOGASHKSCFM-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.97
Rot. Bonds3

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

2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetonitrile (PubChem CID 7163443) has the molecular formula C12H7FN6S and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetonitrile
PubChem CID7163443
Molecular FormulaC12H7FN6S
Molecular Weight286.30 g/mol
Exact Mass286.04
IUPAC Name2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetonitrile
SMILESN#CCSc1ncnc2c1nnn2-c1ccc(F)cc1
InChIInChI=1S/C12H7FN6S/c13-8-1-3-9(4-2-8)19-11-10(17-18-19)12(16-7-15-11)20-6-5-14/h1-4,7H,6H2
InChIKeyYNNVOGASHKSCFM-UHFFFAOYSA-N
XLogP1.97
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
CID 7118950
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-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18554514
N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 7118932
1-(2,3-dihydroindol-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
CID 7118926
N-[(2-chlorophenyl)methyl]-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554524
N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554513
(2R)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide
CID 7111909
7-[(4-bromophenyl)methylsulfanyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine
CID 7118920
7-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidine
CID 7163541
ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate
CID 7119004

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetonitrile?
The IUPAC name of 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetonitrile (CID 7163443) is 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetonitrile is N#CCSc1ncnc2c1nnn2-c1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetonitrile?
The InChIKey is YNNVOGASHKSCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN6S/c13-8-1-3-9(4-2-8)19-11-10(17-18-19)12(16-7-15-11)20-6-5-14/h1-4,7H,6H2.
What are the key properties of 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetonitrile?
2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetonitrile has a molecular weight of 286.30 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetonitrile is sourced from PubChem (CID 7163443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).