5-(5-bromothiophen-2-yl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C16H13BrF2N4OS — CID 3244679

IUPAC5-(5-bromothiophen-2-yl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)Oc1ccccc1C1CC(c2ccc(Br)s2)Nc2ncnn21
InChIInChI=1S/C16H13BrF2N4OS/c17-14-6-5-13(25-14)10-7-11(23-16(22-10)20-8-21-23)9-3-1-2-4-12(9)24-15(18)19/h1-6,8,10-11,15H,7H2,(H,20,21,22)
InChIKeyQZZMMQOWOHYVHE-UHFFFAOYSA-N
MW427.27 g/mol
LogP4.85
Rot. Bonds4

About 5-(5-bromothiophen-2-yl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(5-bromothiophen-2-yl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3244679) has the molecular formula C16H13BrF2N4OS and a molecular weight of 427.27 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3244679
Molecular FormulaC16H13BrF2N4OS
Molecular Weight427.27 g/mol
Exact Mass426.00
IUPAC Name5-(5-bromothiophen-2-yl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)Oc1ccccc1C1CC(c2ccc(Br)s2)Nc2ncnn21
InChIInChI=1S/C16H13BrF2N4OS/c17-14-6-5-13(25-14)10-7-11(23-16(22-10)20-8-21-23)9-3-1-2-4-12(9)24-15(18)19/h1-6,8,10-11,15H,7H2,(H,20,21,22)
InChIKeyQZZMMQOWOHYVHE-UHFFFAOYSA-N
XLogP4.85
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(5-bromothiophen-2-yl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3244679) is 5-(5-bromothiophen-2-yl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is FC(F)Oc1ccccc1C1CC(c2ccc(Br)s2)Nc2ncnn21.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is QZZMMQOWOHYVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2N4OS/c17-14-6-5-13(25-14)10-7-11(23-16(22-10)20-8-21-23)9-3-1-2-4-12(9)24-15(18)19/h1-6,8,10-11,15H,7H2,(H,20,21,22).
What are the key properties of 5-(5-bromothiophen-2-yl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(5-bromothiophen-2-yl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 427.27 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3244679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).