2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C19H21N5O3S — CID 135954238

IUPAC2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1nn2c(=O)[nH]c(SCC(=O)NCC3CCCO3)nc2c1-c1ccccc1
InChIInChI=1S/C19H21N5O3S/c1-12-16(13-6-3-2-4-7-13)17-21-18(22-19(26)24(17)23-12)28-11-15(25)20-10-14-8-5-9-27-14/h2-4,6-7,14H,5,8-11H2,1H3,(H,20,25)(H,21,22,26)
InChIKeySHEPSQRYVXMFQF-UHFFFAOYSA-N
MW399.48 g/mol
LogP1.78
Rot. Bonds6

About 2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 135954238) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID135954238
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1nn2c(=O)[nH]c(SCC(=O)NCC3CCCO3)nc2c1-c1ccccc1
InChIInChI=1S/C19H21N5O3S/c1-12-16(13-6-3-2-4-7-13)17-21-18(22-19(26)24(17)23-12)28-11-15(25)20-10-14-8-5-9-27-14/h2-4,6-7,14H,5,8-11H2,1H3,(H,20,25)(H,21,22,26)
InChIKeySHEPSQRYVXMFQF-UHFFFAOYSA-N
XLogP1.78
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluorobenzyl)-2-((7-methyl-4-oxo-8-phenyl-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl)thio)acetamide
CID 135954235
2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 15999872
2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 16003785
2-({6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-N-[(oxolan-2-yl)methyl]acetamide
CID 22422936
2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 135656096
8-(4-fluorophenyl)-7-methyl-2-(oxolan-2-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806569
2-((7-Methyl-4-oxo-8-phenyl-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl)thio)acetamide
CID 135954225
N-methyl-2-((7-methyl-4-oxo-8-phenyl-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl)thio)acetamide
CID 135954241
1-(2-Tert-butyl-5-methylpyrazol-3-yl)-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea
CID 48798216
1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]urea
CID 95163552
1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[(S)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]urea
CID 95242765
1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]urea
CID 95242766

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 135954238) is 2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is Cc1nn2c(=O)[nH]c(SCC(=O)NCC3CCCO3)nc2c1-c1ccccc1.
What is the InChIKey of 2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is SHEPSQRYVXMFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-12-16(13-6-3-2-4-7-13)17-21-18(22-19(26)24(17)23-12)28-11-15(25)20-10-14-8-5-9-27-14/h2-4,6-7,14H,5,8-11H2,1H3,(H,20,25)(H,21,22,26).
What are the key properties of 2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 399.48 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 135954238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).