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

C21H16N8S — CID 2814599

IUPAC1-phenyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine
SMILESC=CCn1c(Sc2ncnc3c2cnn3-c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C21H16N8S/c1-2-12-28-18(15-8-10-22-11-9-15)26-27-21(28)30-20-17-13-25-29(19(17)23-14-24-20)16-6-4-3-5-7-16/h2-11,13-14H,1,12H2
InChIKeyDOQWWJMYAVEMDQ-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.81
Rot. Bonds6

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

1-phenyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine (PubChem CID 2814599) has the molecular formula C21H16N8S and a molecular weight of 412.48 g/mol. Its IUPAC name is 1-phenyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-phenyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine
PubChem CID2814599
Molecular FormulaC21H16N8S
Molecular Weight412.48 g/mol
Exact Mass412.12
IUPAC Name1-phenyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine
SMILESC=CCn1c(Sc2ncnc3c2cnn3-c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C21H16N8S/c1-2-12-28-18(15-8-10-22-11-9-15)26-27-21(28)30-20-17-13-25-29(19(17)23-14-24-20)16-6-4-3-5-7-16/h2-11,13-14H,1,12H2
InChIKeyDOQWWJMYAVEMDQ-UHFFFAOYSA-N
XLogP3.81
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-phenyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine (CID 2814599) is 1-phenyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-phenyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-phenyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine is C=CCn1c(Sc2ncnc3c2cnn3-c2ccccc2)nnc1-c1ccncc1.
What is the InChIKey of 1-phenyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is DOQWWJMYAVEMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N8S/c1-2-12-28-18(15-8-10-22-11-9-15)26-27-21(28)30-20-17-13-25-29(19(17)23-14-24-20)16-6-4-3-5-7-16/h2-11,13-14H,1,12H2.
What are the key properties of 1-phenyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine?
1-phenyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 412.48 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 2814599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).