3-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]ethyl]-4-methyl-1,3-thiazol-2-one

C13H15N5OS2 — CID 46435848

IUPAC3-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]ethyl]-4-methyl-1,3-thiazol-2-one
SMILESCc1cc2nnc(SCCn3c(C)csc3=O)n2c(C)n1
InChIInChI=1S/C13H15N5OS2/c1-8-6-11-15-16-12(18(11)10(3)14-8)20-5-4-17-9(2)7-21-13(17)19/h6-7H,4-5H2,1-3H3
InChIKeyNKHJBXPMWPHDIV-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.07
Rot. Bonds4

About 3-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]ethyl]-4-methyl-1,3-thiazol-2-one

3-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]ethyl]-4-methyl-1,3-thiazol-2-one (PubChem CID 46435848) has the molecular formula C13H15N5OS2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 3-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]ethyl]-4-methyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]ethyl]-4-methyl-1,3-thiazol-2-one
PubChem CID46435848
Molecular FormulaC13H15N5OS2
Molecular Weight321.43 g/mol
Exact Mass321.07
IUPAC Name3-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]ethyl]-4-methyl-1,3-thiazol-2-one
SMILESCc1cc2nnc(SCCn3c(C)csc3=O)n2c(C)n1
InChIInChI=1S/C13H15N5OS2/c1-8-6-11-15-16-12(18(11)10(3)14-8)20-5-4-17-9(2)7-21-13(17)19/h6-7H,4-5H2,1-3H3
InChIKeyNKHJBXPMWPHDIV-UHFFFAOYSA-N
XLogP2.07
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]ethyl]-4-methyl-1,3-thiazol-2-one?
The IUPAC name of 3-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]ethyl]-4-methyl-1,3-thiazol-2-one (CID 46435848) is 3-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]ethyl]-4-methyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]ethyl]-4-methyl-1,3-thiazol-2-one?
The canonical SMILES for 3-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]ethyl]-4-methyl-1,3-thiazol-2-one is Cc1cc2nnc(SCCn3c(C)csc3=O)n2c(C)n1.
What is the InChIKey of 3-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]ethyl]-4-methyl-1,3-thiazol-2-one?
The InChIKey is NKHJBXPMWPHDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS2/c1-8-6-11-15-16-12(18(11)10(3)14-8)20-5-4-17-9(2)7-21-13(17)19/h6-7H,4-5H2,1-3H3.
What are the key properties of 3-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]ethyl]-4-methyl-1,3-thiazol-2-one?
3-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]ethyl]-4-methyl-1,3-thiazol-2-one has a molecular weight of 321.43 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]ethyl]-4-methyl-1,3-thiazol-2-one is sourced from PubChem (CID 46435848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).