7-[(Z)-2-phenylethenyl]-2-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

C22H18N4S — CID 11958825

IUPAC7-[(Z)-2-phenylethenyl]-2-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC(=C\c1ccnc2nc(SC/C=C/c3ccccc3)nn12)\c1ccccc1
InChIInChI=1S/C22H18N4S/c1-3-8-18(9-4-1)12-7-17-27-22-24-21-23-16-15-20(26(21)25-22)14-13-19-10-5-2-6-11-19/h1-16H,17H2/b12-7+,14-13-
InChIKeyKFLLCMHCSPCOIK-QSYVVUFSSA-N
MW370.48 g/mol
LogP5.10
Rot. Bonds6

About 7-[(Z)-2-phenylethenyl]-2-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-[(Z)-2-phenylethenyl]-2-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 11958825) has the molecular formula C22H18N4S and a molecular weight of 370.48 g/mol. Its IUPAC name is 7-[(Z)-2-phenylethenyl]-2-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[(Z)-2-phenylethenyl]-2-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID11958825
Molecular FormulaC22H18N4S
Molecular Weight370.48 g/mol
Exact Mass370.13
IUPAC Name7-[(Z)-2-phenylethenyl]-2-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC(=C\c1ccnc2nc(SC/C=C/c3ccccc3)nn12)\c1ccccc1
InChIInChI=1S/C22H18N4S/c1-3-8-18(9-4-1)12-7-17-27-22-24-21-23-16-15-20(26(21)25-22)14-13-19-10-5-2-6-11-19/h1-16H,17H2/b12-7+,14-13-
InChIKeyKFLLCMHCSPCOIK-QSYVVUFSSA-N
XLogP5.10
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.48
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(Z)-2-phenylethenyl]-2-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[(Z)-2-phenylethenyl]-2-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 11958825) is 7-[(Z)-2-phenylethenyl]-2-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[(Z)-2-phenylethenyl]-2-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[(Z)-2-phenylethenyl]-2-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is C(=C\c1ccnc2nc(SC/C=C/c3ccccc3)nn12)\c1ccccc1.
What is the InChIKey of 7-[(Z)-2-phenylethenyl]-2-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is KFLLCMHCSPCOIK-QSYVVUFSSA-N. The full InChI is InChI=1S/C22H18N4S/c1-3-8-18(9-4-1)12-7-17-27-22-24-21-23-16-15-20(26(21)25-22)14-13-19-10-5-2-6-11-19/h1-16H,17H2/b12-7+,14-13-.
What are the key properties of 7-[(Z)-2-phenylethenyl]-2-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[(Z)-2-phenylethenyl]-2-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 370.48 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(Z)-2-phenylethenyl]-2-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 11958825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).