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

C31H29N9S — CID 68752651

IUPAC2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C31H29N9S/c1-41-31-35-30-33-27(25(20-40(30)38-31)22-7-3-2-4-8-22)23-12-10-21(11-13-23)19-39-17-14-24(15-18-39)28-34-29(37-36-28)26-9-5-6-16-32-26/h2-13,16,20,24H,14-15,17-19H2,1H3,(H,34,36,37)
InChIKeyWLXXUZBRYVKCGM-UHFFFAOYSA-N
MW559.70 g/mol
LogP5.74
Rot. Bonds7

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

2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 68752651) has the molecular formula C31H29N9S and a molecular weight of 559.70 g/mol. Its IUPAC name is 2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID68752651
Molecular FormulaC31H29N9S
Molecular Weight559.70 g/mol
Exact Mass559.23
IUPAC Name2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C31H29N9S/c1-41-31-35-30-33-27(25(20-40(30)38-31)22-7-3-2-4-8-22)23-12-10-21(11-13-23)19-39-17-14-24(15-18-39)28-34-29(37-36-28)26-9-5-6-16-32-26/h2-13,16,20,24H,14-15,17-19H2,1H3,(H,34,36,37)
InChIKeyWLXXUZBRYVKCGM-UHFFFAOYSA-N
XLogP5.74
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.70
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-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-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 68752651) is 2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is CSc1nc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1.
What is the InChIKey of 2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is WLXXUZBRYVKCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N9S/c1-41-31-35-30-33-27(25(20-40(30)38-31)22-7-3-2-4-8-22)23-12-10-21(11-13-23)19-39-17-14-24(15-18-39)28-34-29(37-36-28)26-9-5-6-16-32-26/h2-13,16,20,24H,14-15,17-19H2,1H3,(H,34,36,37).
What are the key properties of 2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 559.70 g/mol, XLogP of 5.74, 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-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 68752651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).