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

C14H12N6OS2 — CID 42960234

IUPAC7-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc2nnc(SCc3cc(=O)n4ccsc4n3)n2c(C)n1
InChIInChI=1S/C14H12N6OS2/c1-8-5-11-17-18-14(20(11)9(2)15-8)23-7-10-6-12(21)19-3-4-22-13(19)16-10/h3-6H,7H2,1-2H3
InChIKeyAQHAKGDGPWHRJS-UHFFFAOYSA-N
MW344.43 g/mol
LogP2.10
Rot. Bonds3

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

7-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 42960234) has the molecular formula C14H12N6OS2 and a molecular weight of 344.43 g/mol. Its IUPAC name is 7-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID42960234
Molecular FormulaC14H12N6OS2
Molecular Weight344.43 g/mol
Exact Mass344.05
IUPAC Name7-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc2nnc(SCc3cc(=O)n4ccsc4n3)n2c(C)n1
InChIInChI=1S/C14H12N6OS2/c1-8-5-11-17-18-14(20(11)9(2)15-8)23-7-10-6-12(21)19-3-4-22-13(19)16-10/h3-6H,7H2,1-2H3
InChIKeyAQHAKGDGPWHRJS-UHFFFAOYSA-N
XLogP2.10
TPSA77.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 42960234) is 7-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1cc2nnc(SCc3cc(=O)n4ccsc4n3)n2c(C)n1.
What is the InChIKey of 7-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is AQHAKGDGPWHRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6OS2/c1-8-5-11-17-18-14(20(11)9(2)15-8)23-7-10-6-12(21)19-3-4-22-13(19)16-10/h3-6H,7H2,1-2H3.
What are the key properties of 7-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 344.43 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 42960234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).