4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile

C15H13N5S — CID 709415

IUPAC4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile
SMILESCc1cc(C)n2c(SCc3ccc(C#N)cc3)nnc2n1
InChIInChI=1S/C15H13N5S/c1-10-7-11(2)20-14(17-10)18-19-15(20)21-9-13-5-3-12(8-16)4-6-13/h3-7H,9H2,1-2H3
InChIKeyXSNIGIXZSUOHKO-UHFFFAOYSA-N
MW295.37 g/mol
LogP2.91
Rot. Bonds3

About 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile

4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 709415) has the molecular formula C15H13N5S and a molecular weight of 295.37 g/mol. Its IUPAC name is 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile
PubChem CID709415
Molecular FormulaC15H13N5S
Molecular Weight295.37 g/mol
Exact Mass295.09
IUPAC Name4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile
SMILESCc1cc(C)n2c(SCc3ccc(C#N)cc3)nnc2n1
InChIInChI=1S/C15H13N5S/c1-10-7-11(2)20-14(17-10)18-19-15(20)21-9-13-5-3-12(8-16)4-6-13/h3-7H,9H2,1-2H3
InChIKeyXSNIGIXZSUOHKO-UHFFFAOYSA-N
XLogP2.91
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile (CID 709415) is 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile is Cc1cc(C)n2c(SCc3ccc(C#N)cc3)nnc2n1.
What is the InChIKey of 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is XSNIGIXZSUOHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5S/c1-10-7-11(2)20-14(17-10)18-19-15(20)21-9-13-5-3-12(8-16)4-6-13/h3-7H,9H2,1-2H3.
What are the key properties of 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile?
4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 295.37 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 709415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).