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

C19H13N7S — CID 3238033

IUPAC1-phenyl-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine
SMILESc1ccc(-c2nc(Sc3ncnc4c3cnn4-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C19H13N7S/c1-3-7-13(8-4-1)16-23-19(25-24-16)27-18-15-11-22-26(17(15)20-12-21-18)14-9-5-2-6-10-14/h1-12H,(H,23,24,25)
InChIKeySWIWCZQXJGIMDM-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.75
Rot. Bonds4

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

1-phenyl-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine (PubChem CID 3238033) has the molecular formula C19H13N7S and a molecular weight of 371.43 g/mol. Its IUPAC name is 1-phenyl-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-phenyl-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine
PubChem CID3238033
Molecular FormulaC19H13N7S
Molecular Weight371.43 g/mol
Exact Mass371.10
IUPAC Name1-phenyl-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine
SMILESc1ccc(-c2nc(Sc3ncnc4c3cnn4-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C19H13N7S/c1-3-7-13(8-4-1)16-23-19(25-24-16)27-18-15-11-22-26(17(15)20-12-21-18)14-9-5-2-6-10-14/h1-12H,(H,23,24,25)
InChIKeySWIWCZQXJGIMDM-UHFFFAOYSA-N
XLogP3.75
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-phenyl-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine (CID 3238033) is 1-phenyl-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-phenyl-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-phenyl-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine is c1ccc(-c2nc(Sc3ncnc4c3cnn4-c3ccccc3)n[nH]2)cc1.
What is the InChIKey of 1-phenyl-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is SWIWCZQXJGIMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N7S/c1-3-7-13(8-4-1)16-23-19(25-24-16)27-18-15-11-22-26(17(15)20-12-21-18)14-9-5-2-6-10-14/h1-12H,(H,23,24,25).
What are the key properties of 1-phenyl-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine?
1-phenyl-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 371.43 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 3238033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).