4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine

C20H15N7S — CID 2813758

IUPAC4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCn1c(Sc2ncnc3c2cnn3-c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C20H15N7S/c1-26-17(14-8-4-2-5-9-14)24-25-20(26)28-19-16-12-23-27(18(16)21-13-22-19)15-10-6-3-7-11-15/h2-13H,1H3
InChIKeyRYSGLQVYDOGOIE-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.76
Rot. Bonds4

About 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine

4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine (PubChem CID 2813758) has the molecular formula C20H15N7S and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
PubChem CID2813758
Molecular FormulaC20H15N7S
Molecular Weight385.46 g/mol
Exact Mass385.11
IUPAC Name4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCn1c(Sc2ncnc3c2cnn3-c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C20H15N7S/c1-26-17(14-8-4-2-5-9-14)24-25-20(26)28-19-16-12-23-27(18(16)21-13-22-19)15-10-6-3-7-11-15/h2-13H,1H3
InChIKeyRYSGLQVYDOGOIE-UHFFFAOYSA-N
XLogP3.76
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine (CID 2813758) is 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine is Cn1c(Sc2ncnc3c2cnn3-c2ccccc2)nnc1-c1ccccc1.
What is the InChIKey of 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The InChIKey is RYSGLQVYDOGOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N7S/c1-26-17(14-8-4-2-5-9-14)24-25-20(26)28-19-16-12-23-27(18(16)21-13-22-19)15-10-6-3-7-11-15/h2-13H,1H3.
What are the key properties of 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine?
4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine has a molecular weight of 385.46 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 2813758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).