2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetonitrile

C9H9N5S — CID 2057157

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetonitrile
SMILESCc1cc(C)n2nc(SCC#N)nc2n1
InChIInChI=1S/C9H9N5S/c1-6-5-7(2)14-8(11-6)12-9(13-14)15-4-3-10/h5H,4H2,1-2H3
InChIKeyZERIWLWBHINHSB-UHFFFAOYSA-N
MW219.27 g/mol
LogP1.36
Rot. Bonds2

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetonitrile

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetonitrile (PubChem CID 2057157) has the molecular formula C9H9N5S and a molecular weight of 219.27 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetonitrile
PubChem CID2057157
Molecular FormulaC9H9N5S
Molecular Weight219.27 g/mol
Exact Mass219.06
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetonitrile
SMILESCc1cc(C)n2nc(SCC#N)nc2n1
InChIInChI=1S/C9H9N5S/c1-6-5-7(2)14-8(11-6)12-9(13-14)15-4-3-10/h5H,4H2,1-2H3
InChIKeyZERIWLWBHINHSB-UHFFFAOYSA-N
XLogP1.36
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetonitrile (CID 2057157) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetonitrile is Cc1cc(C)n2nc(SCC#N)nc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetonitrile?
The InChIKey is ZERIWLWBHINHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5S/c1-6-5-7(2)14-8(11-6)12-9(13-14)15-4-3-10/h5H,4H2,1-2H3.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetonitrile?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetonitrile has a molecular weight of 219.27 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 2057157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).