2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)acetonitrile

C14H11N5S — CID 16729536

IUPAC2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)acetonitrile
SMILESN#CCn1ncc2c(SCc3ccccc3)ncnc21
InChIInChI=1S/C14H11N5S/c15-6-7-19-13-12(8-18-19)14(17-10-16-13)20-9-11-4-2-1-3-5-11/h1-5,8,10H,7,9H2
InChIKeySGYCMUROCGOINS-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.64
Rot. Bonds4

About 2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)acetonitrile

2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)acetonitrile (PubChem CID 16729536) has the molecular formula C14H11N5S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)acetonitrile
PubChem CID16729536
Molecular FormulaC14H11N5S
Molecular Weight281.34 g/mol
Exact Mass281.07
IUPAC Name2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)acetonitrile
SMILESN#CCn1ncc2c(SCc3ccccc3)ncnc21
InChIInChI=1S/C14H11N5S/c15-6-7-19-13-12(8-18-19)14(17-10-16-13)20-9-11-4-2-1-3-5-11/h1-5,8,10H,7,9H2
InChIKeySGYCMUROCGOINS-UHFFFAOYSA-N
XLogP2.64
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Benzylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 14155083
1-(1-Benzylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl-3,3-dimethylbutan-2-one
CID 2044932
4-Isopropylsulfanyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
CID 864540
2-(Benzylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 2766934
1-(4-fluorophenyl)-4-((pyridin-3-ylmethyl)thio)-1H-pyrazolo[3,4-d]pyrimidine
CID 7162108
9-Phenylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine
CID 360857
2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N,N-diethylacetamide
CID 665455
4-{[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]methyl}benzonitrile
CID 665854
4-Benzylsulfanyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
CID 864620
1-Benzyl-4-(4-methyl-benzylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 2045154
1-(Phenylmethyl)-4-(phenylmethylthio)pyrazolo[3,4-d]pyrimidine
CID 3842823
4-(4-Methyl-benzylsulfanyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
CID 3844442

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)acetonitrile?
The IUPAC name of 2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)acetonitrile (CID 16729536) is 2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)acetonitrile?
The canonical SMILES for 2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)acetonitrile is N#CCn1ncc2c(SCc3ccccc3)ncnc21.
What is the InChIKey of 2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)acetonitrile?
The InChIKey is SGYCMUROCGOINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5S/c15-6-7-19-13-12(8-18-19)14(17-10-16-13)20-9-11-4-2-1-3-5-11/h1-5,8,10H,7,9H2.
What are the key properties of 2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)acetonitrile?
2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)acetonitrile has a molecular weight of 281.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)acetonitrile is sourced from PubChem (CID 16729536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).