2-[4-(dimethylamino)phenyl]-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile

C15H14N6S — CID 2799024

IUPAC2-[4-(dimethylamino)phenyl]-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile
SMILESCSc1ncc(C#N)c2nc(-c3ccc(N(C)C)cc3)nn12
InChIInChI=1S/C15H14N6S/c1-20(2)12-6-4-10(5-7-12)13-18-14-11(8-16)9-17-15(22-3)21(14)19-13/h4-7,9H,1-3H3
InChIKeyRPRBGKNJNGYXPP-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.45
Rot. Bonds3

About 2-[4-(dimethylamino)phenyl]-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile

2-[4-(dimethylamino)phenyl]-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile (PubChem CID 2799024) has the molecular formula C15H14N6S and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile
PubChem CID2799024
Molecular FormulaC15H14N6S
Molecular Weight310.39 g/mol
Exact Mass310.10
IUPAC Name2-[4-(dimethylamino)phenyl]-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile
SMILESCSc1ncc(C#N)c2nc(-c3ccc(N(C)C)cc3)nn12
InChIInChI=1S/C15H14N6S/c1-20(2)12-6-4-10(5-7-12)13-18-14-11(8-16)9-17-15(22-3)21(14)19-13/h4-7,9H,1-3H3
InChIKeyRPRBGKNJNGYXPP-UHFFFAOYSA-N
XLogP2.45
TPSA70.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile (CID 2799024) is 2-[4-(dimethylamino)phenyl]-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile is CSc1ncc(C#N)c2nc(-c3ccc(N(C)C)cc3)nn12.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile?
The InChIKey is RPRBGKNJNGYXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6S/c1-20(2)12-6-4-10(5-7-12)13-18-14-11(8-16)9-17-15(22-3)21(14)19-13/h4-7,9H,1-3H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile?
2-[4-(dimethylamino)phenyl]-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile has a molecular weight of 310.39 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile is sourced from PubChem (CID 2799024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).