5,7-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine

C20H19N5OS — CID 47074009

IUPAC5,7-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1cc2nnc(SCc3ccc(OCc4ccccn4)cc3)n2c(C)n1
InChIInChI=1S/C20H19N5OS/c1-14-11-19-23-24-20(25(19)15(2)22-14)27-13-16-6-8-18(9-7-16)26-12-17-5-3-4-10-21-17/h3-11H,12-13H2,1-2H3
InChIKeySOEMMPPIQPKQEB-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.01
Rot. Bonds6

About 5,7-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine

5,7-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 47074009) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 5,7-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name5,7-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID47074009
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name5,7-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1cc2nnc(SCc3ccc(OCc4ccccn4)cc3)n2c(C)n1
InChIInChI=1S/C20H19N5OS/c1-14-11-19-23-24-20(25(19)15(2)22-14)27-13-16-6-8-18(9-7-16)26-12-17-5-3-4-10-21-17/h3-11H,12-13H2,1-2H3
InChIKeySOEMMPPIQPKQEB-UHFFFAOYSA-N
XLogP4.01
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5,7-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 5,7-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine (CID 47074009) is 5,7-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 5,7-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 5,7-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine is Cc1cc2nnc(SCc3ccc(OCc4ccccn4)cc3)n2c(C)n1.
What is the InChIKey of 5,7-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is SOEMMPPIQPKQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-14-11-19-23-24-20(25(19)15(2)22-14)27-13-16-6-8-18(9-7-16)26-12-17-5-3-4-10-21-17/h3-11H,12-13H2,1-2H3.
What are the key properties of 5,7-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine?
5,7-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 377.47 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 47074009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).