4-methyl-7-methylsulfanyl-3-(2-propan-2-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine

C13H15N7S — CID 66499230

IUPAC4-methyl-7-methylsulfanyl-3-(2-propan-2-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine
SMILESCSc1nc2nnc(-c3ccnc(C(C)C)n3)c(C)n2n1
InChIInChI=1S/C13H15N7S/c1-7(2)11-14-6-5-9(15-11)10-8(3)20-12(18-17-10)16-13(19-20)21-4/h5-7H,1-4H3
InChIKeyLWLWVRSXHIGQLH-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.13
Rot. Bonds3

About 4-methyl-7-methylsulfanyl-3-(2-propan-2-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine

4-methyl-7-methylsulfanyl-3-(2-propan-2-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine (PubChem CID 66499230) has the molecular formula C13H15N7S and a molecular weight of 301.38 g/mol. Its IUPAC name is 4-methyl-7-methylsulfanyl-3-(2-propan-2-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine.

Molecular Properties

Compound Name4-methyl-7-methylsulfanyl-3-(2-propan-2-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine
PubChem CID66499230
Molecular FormulaC13H15N7S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name4-methyl-7-methylsulfanyl-3-(2-propan-2-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine
SMILESCSc1nc2nnc(-c3ccnc(C(C)C)n3)c(C)n2n1
InChIInChI=1S/C13H15N7S/c1-7(2)11-14-6-5-9(15-11)10-8(3)20-12(18-17-10)16-13(19-20)21-4/h5-7H,1-4H3
InChIKeyLWLWVRSXHIGQLH-UHFFFAOYSA-N
XLogP2.13
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-methylsulfanyl-3-(2-propan-2-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
The IUPAC name of 4-methyl-7-methylsulfanyl-3-(2-propan-2-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine (CID 66499230) is 4-methyl-7-methylsulfanyl-3-(2-propan-2-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine.
What is the SMILES notation for 4-methyl-7-methylsulfanyl-3-(2-propan-2-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
The canonical SMILES for 4-methyl-7-methylsulfanyl-3-(2-propan-2-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine is CSc1nc2nnc(-c3ccnc(C(C)C)n3)c(C)n2n1.
What is the InChIKey of 4-methyl-7-methylsulfanyl-3-(2-propan-2-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
The InChIKey is LWLWVRSXHIGQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7S/c1-7(2)11-14-6-5-9(15-11)10-8(3)20-12(18-17-10)16-13(19-20)21-4/h5-7H,1-4H3.
What are the key properties of 4-methyl-7-methylsulfanyl-3-(2-propan-2-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
4-methyl-7-methylsulfanyl-3-(2-propan-2-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine has a molecular weight of 301.38 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-methylsulfanyl-3-(2-propan-2-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine is sourced from PubChem (CID 66499230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).