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

C32H31N9S — CID 91819643

IUPAC5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2-methylsulfanyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nc(-c3ccc(CN4CCC(c5nc(-c6cccc(C)n6)n[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C32H31N9S/c1-21-7-6-10-27(33-21)30-35-29(37-38-30)25-15-17-40(18-16-25)19-22-11-13-24(14-12-22)28-26(23-8-4-3-5-9-23)20-41-31(34-28)36-32(39-41)42-2/h3-14,20,25H,15-19H2,1-2H3,(H,35,37,38)
InChIKeyZUILYPNRYTWPOX-UHFFFAOYSA-N
MW573.73 g/mol
LogP6.05
Rot. Bonds7

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

5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2-methylsulfanyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 91819643) has the molecular formula C32H31N9S and a molecular weight of 573.73 g/mol. Its IUPAC name is 5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2-methylsulfanyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2-methylsulfanyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID91819643
Molecular FormulaC32H31N9S
Molecular Weight573.73 g/mol
Exact Mass573.24
IUPAC Name5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2-methylsulfanyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nc(-c3ccc(CN4CCC(c5nc(-c6cccc(C)n6)n[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C32H31N9S/c1-21-7-6-10-27(33-21)30-35-29(37-38-30)25-15-17-40(18-16-25)19-22-11-13-24(14-12-22)28-26(23-8-4-3-5-9-23)20-41-31(34-28)36-32(39-41)42-2/h3-14,20,25H,15-19H2,1-2H3,(H,35,37,38)
InChIKeyZUILYPNRYTWPOX-UHFFFAOYSA-N
XLogP6.05
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2-methylsulfanyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2-methylsulfanyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 91819643) is 5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2-methylsulfanyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2-methylsulfanyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2-methylsulfanyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine is CSc1nc2nc(-c3ccc(CN4CCC(c5nc(-c6cccc(C)n6)n[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1.
What is the InChIKey of 5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2-methylsulfanyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ZUILYPNRYTWPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N9S/c1-21-7-6-10-27(33-21)30-35-29(37-38-30)25-15-17-40(18-16-25)19-22-11-13-24(14-12-22)28-26(23-8-4-3-5-9-23)20-41-31(34-28)36-32(39-41)42-2/h3-14,20,25H,15-19H2,1-2H3,(H,35,37,38).
What are the key properties of 5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2-methylsulfanyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2-methylsulfanyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 573.73 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2-methylsulfanyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 91819643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).