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

C18H16N4O2S — CID 2478771

IUPAC4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CSc3nc4nc(C)cc(C)n4n3)cc(=O)oc2c1
InChIInChI=1S/C18H16N4O2S/c1-10-4-5-14-13(8-16(23)24-15(14)6-10)9-25-18-20-17-19-11(2)7-12(3)22(17)21-18/h4-8H,9H2,1-3H3
InChIKeyJDMMSTSDJPTZHX-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.45
Rot. Bonds3

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

4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methylchromen-2-one (PubChem CID 2478771) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methylchromen-2-one
PubChem CID2478771
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CSc3nc4nc(C)cc(C)n4n3)cc(=O)oc2c1
InChIInChI=1S/C18H16N4O2S/c1-10-4-5-14-13(8-16(23)24-15(14)6-10)9-25-18-20-17-19-11(2)7-12(3)22(17)21-18/h4-8H,9H2,1-3H3
InChIKeyJDMMSTSDJPTZHX-UHFFFAOYSA-N
XLogP3.45
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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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)sulfanylmethyl]-7-methylchromen-2-one?
The IUPAC name of 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methylchromen-2-one (CID 2478771) is 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methylchromen-2-one is Cc1ccc2c(CSc3nc4nc(C)cc(C)n4n3)cc(=O)oc2c1.
What is the InChIKey of 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methylchromen-2-one?
The InChIKey is JDMMSTSDJPTZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-10-4-5-14-13(8-16(23)24-15(14)6-10)9-25-18-20-17-19-11(2)7-12(3)22(17)21-18/h4-8H,9H2,1-3H3.
What are the key properties of 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methylchromen-2-one?
4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methylchromen-2-one has a molecular weight of 352.42 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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)sulfanylmethyl]-7-methylchromen-2-one is sourced from PubChem (CID 2478771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).