4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C14H13N7O2S — CID 52558933

IUPAC4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCc1cc(C)n2nc(Sc3c(C#N)c(=O)n(C)c(=O)n3C)nc2n1
InChIInChI=1S/C14H13N7O2S/c1-7-5-8(2)21-12(16-7)17-13(18-21)24-11-9(6-15)10(22)19(3)14(23)20(11)4/h5H,1-4H3
InChIKeyOVKJBGWWIQLSNU-UHFFFAOYSA-N
MW343.37 g/mol
LogP0.16
Rot. Bonds2

About 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 52558933) has the molecular formula C14H13N7O2S and a molecular weight of 343.37 g/mol. Its IUPAC name is 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID52558933
Molecular FormulaC14H13N7O2S
Molecular Weight343.37 g/mol
Exact Mass343.09
IUPAC Name4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCc1cc(C)n2nc(Sc3c(C#N)c(=O)n(C)c(=O)n3C)nc2n1
InChIInChI=1S/C14H13N7O2S/c1-7-5-8(2)21-12(16-7)17-13(18-21)24-11-9(6-15)10(22)19(3)14(23)20(11)4/h5H,1-4H3
InChIKeyOVKJBGWWIQLSNU-UHFFFAOYSA-N
XLogP0.16
TPSA110.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 52558933) is 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cc1cc(C)n2nc(Sc3c(C#N)c(=O)n(C)c(=O)n3C)nc2n1.
What is the InChIKey of 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is OVKJBGWWIQLSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O2S/c1-7-5-8(2)21-12(16-7)17-13(18-21)24-11-9(6-15)10(22)19(3)14(23)20(11)4/h5H,1-4H3.
What are the key properties of 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 343.37 g/mol, XLogP of 0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 52558933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).