2-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone

C23H19N7OS — CID 164609068

IUPAC2-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone
SMILESCc1cc(Nc2cc(-c3ccccc3)[nH]n2)n2nc(SCC(=O)c3ccccc3)nc2n1
InChIInChI=1S/C23H19N7OS/c1-15-12-21(25-20-13-18(27-28-20)16-8-4-2-5-9-16)30-22(24-15)26-23(29-30)32-14-19(31)17-10-6-3-7-11-17/h2-13H,14H2,1H3,(H2,25,27,28)
InChIKeyYTKCMNCMXMKBCJ-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.54
Rot. Bonds7

About 2-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone

2-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone (PubChem CID 164609068) has the molecular formula C23H19N7OS and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone
PubChem CID164609068
Molecular FormulaC23H19N7OS
Molecular Weight441.52 g/mol
Exact Mass441.14
IUPAC Name2-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone
SMILESCc1cc(Nc2cc(-c3ccccc3)[nH]n2)n2nc(SCC(=O)c3ccccc3)nc2n1
InChIInChI=1S/C23H19N7OS/c1-15-12-21(25-20-13-18(27-28-20)16-8-4-2-5-9-16)30-22(24-15)26-23(29-30)32-14-19(31)17-10-6-3-7-11-17/h2-13H,14H2,1H3,(H2,25,27,28)
InChIKeyYTKCMNCMXMKBCJ-UHFFFAOYSA-N
XLogP4.54
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone (CID 164609068) is 2-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone is Cc1cc(Nc2cc(-c3ccccc3)[nH]n2)n2nc(SCC(=O)c3ccccc3)nc2n1.
What is the InChIKey of 2-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone?
The InChIKey is YTKCMNCMXMKBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7OS/c1-15-12-21(25-20-13-18(27-28-20)16-8-4-2-5-9-16)30-22(24-15)26-23(29-30)32-14-19(31)17-10-6-3-7-11-17/h2-13H,14H2,1H3,(H2,25,27,28).
What are the key properties of 2-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone?
2-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone has a molecular weight of 441.52 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 164609068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).