6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H17N7OS2 — CID 137272590

IUPAC6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Sc2nnc(Cc3cccs3)n2C2CC2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C21H17N7OS2/c29-19-16-12-22-28(14-5-2-1-3-6-14)18(16)23-20(24-19)31-21-26-25-17(27(21)13-8-9-13)11-15-7-4-10-30-15/h1-7,10,12-13H,8-9,11H2,(H,23,24,29)
InChIKeyBIHSZFNYLSBTOV-UHFFFAOYSA-N
MW447.55 g/mol
LogP3.84
Rot. Bonds6

About 6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137272590) has the molecular formula C21H17N7OS2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137272590
Molecular FormulaC21H17N7OS2
Molecular Weight447.55 g/mol
Exact Mass447.09
IUPAC Name6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Sc2nnc(Cc3cccs3)n2C2CC2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C21H17N7OS2/c29-19-16-12-22-28(14-5-2-1-3-6-14)18(16)23-20(24-19)31-21-26-25-17(27(21)13-8-9-13)11-15-7-4-10-30-15/h1-7,10,12-13H,8-9,11H2,(H,23,24,29)
InChIKeyBIHSZFNYLSBTOV-UHFFFAOYSA-N
XLogP3.84
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135706288
1-phenyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135758852
6-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137272609
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135625041
6-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137272603
6-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137272615
6-[methyl(1-thiophen-2-ylpropan-2-yl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137263176
6-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135593920
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 135623473
1-phenyl-6-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137272693
5-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 8963054
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 46822986

Frequently Asked Questions

What is the IUPAC name of 6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137272590) is 6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(Sc2nnc(Cc3cccs3)n2C2CC2)nc2c1cnn2-c1ccccc1.
What is the InChIKey of 6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BIHSZFNYLSBTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7OS2/c29-19-16-12-22-28(14-5-2-1-3-6-14)18(16)23-20(24-19)31-21-26-25-17(27(21)13-8-9-13)11-15-7-4-10-30-15/h1-7,10,12-13H,8-9,11H2,(H,23,24,29).
What are the key properties of 6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 447.55 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137272590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).