5-(4-phenylphenyl)-7-thiophen-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C21H16N4S — CID 3984284

IUPAC5-(4-phenylphenyl)-7-thiophen-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC1=C(c2ccc(-c3ccccc3)cc2)Nc2ncnn2C1c1ccsc1
InChIInChI=1S/C21H16N4S/c1-2-4-15(5-3-1)16-6-8-17(9-7-16)19-12-20(18-10-11-26-13-18)25-21(24-19)22-14-23-25/h1-14,20H,(H,22,23,24)
InChIKeyXOMUHERBRRTMMO-UHFFFAOYSA-N
MW356.45 g/mol
LogP5.06
Rot. Bonds3

About 5-(4-phenylphenyl)-7-thiophen-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(4-phenylphenyl)-7-thiophen-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3984284) has the molecular formula C21H16N4S and a molecular weight of 356.45 g/mol. Its IUPAC name is 5-(4-phenylphenyl)-7-thiophen-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-phenylphenyl)-7-thiophen-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3984284
Molecular FormulaC21H16N4S
Molecular Weight356.45 g/mol
Exact Mass356.11
IUPAC Name5-(4-phenylphenyl)-7-thiophen-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC1=C(c2ccc(-c3ccccc3)cc2)Nc2ncnn2C1c1ccsc1
InChIInChI=1S/C21H16N4S/c1-2-4-15(5-3-1)16-6-8-17(9-7-16)19-12-20(18-10-11-26-13-18)25-21(24-19)22-14-23-25/h1-14,20H,(H,22,23,24)
InChIKeyXOMUHERBRRTMMO-UHFFFAOYSA-N
XLogP5.06
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.45
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-phenylphenyl)-7-thiophen-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-phenylphenyl)-7-thiophen-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3984284) is 5-(4-phenylphenyl)-7-thiophen-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-phenylphenyl)-7-thiophen-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-phenylphenyl)-7-thiophen-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is C1=C(c2ccc(-c3ccccc3)cc2)Nc2ncnn2C1c1ccsc1.
What is the InChIKey of 5-(4-phenylphenyl)-7-thiophen-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is XOMUHERBRRTMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4S/c1-2-4-15(5-3-1)16-6-8-17(9-7-16)19-12-20(18-10-11-26-13-18)25-21(24-19)22-14-23-25/h1-14,20H,(H,22,23,24).
What are the key properties of 5-(4-phenylphenyl)-7-thiophen-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-phenylphenyl)-7-thiophen-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 356.45 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylphenyl)-7-thiophen-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3984284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).