2-methylsulfanyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C29H25N9S — CID 68754075

IUPAC2-methylsulfanyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nc(-c3ccc(CN4CC(c5nc(-c6ccccn6)n[nH]5)C4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C29H25N9S/c1-39-29-33-28-31-25(23(18-38(28)36-29)20-7-3-2-4-8-20)21-12-10-19(11-13-21)15-37-16-22(17-37)26-32-27(35-34-26)24-9-5-6-14-30-24/h2-14,18,22H,15-17H2,1H3,(H,32,34,35)
InChIKeyKXVGDOGLFUKMBR-UHFFFAOYSA-N
MW531.65 g/mol
LogP4.96
Rot. Bonds7

About 2-methylsulfanyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

2-methylsulfanyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 68754075) has the molecular formula C29H25N9S and a molecular weight of 531.65 g/mol. Its IUPAC name is 2-methylsulfanyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID68754075
Molecular FormulaC29H25N9S
Molecular Weight531.65 g/mol
Exact Mass531.20
IUPAC Name2-methylsulfanyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nc(-c3ccc(CN4CC(c5nc(-c6ccccn6)n[nH]5)C4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C29H25N9S/c1-39-29-33-28-31-25(23(18-38(28)36-29)20-7-3-2-4-8-20)21-12-10-19(11-13-21)15-37-16-22(17-37)26-32-27(35-34-26)24-9-5-6-14-30-24/h2-14,18,22H,15-17H2,1H3,(H,32,34,35)
InChIKeyKXVGDOGLFUKMBR-UHFFFAOYSA-N
XLogP4.96
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-methylsulfanyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-methylsulfanyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 68754075) is 2-methylsulfanyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-methylsulfanyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is CSc1nc2nc(-c3ccc(CN4CC(c5nc(-c6ccccn6)n[nH]5)C4)cc3)c(-c3ccccc3)cn2n1.
What is the InChIKey of 2-methylsulfanyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is KXVGDOGLFUKMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N9S/c1-39-29-33-28-31-25(23(18-38(28)36-29)20-7-3-2-4-8-20)21-12-10-19(11-13-21)15-37-16-22(17-37)26-32-27(35-34-26)24-9-5-6-14-30-24/h2-14,18,22H,15-17H2,1H3,(H,32,34,35).
What are the key properties of 2-methylsulfanyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
2-methylsulfanyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 531.65 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 68754075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).