(7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C16H11BrF2N4OS — CID 136752285

IUPAC(7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)Oc1ccc(Br)cc1[C@@H]1C=C(c2cccs2)Nc2ncnn21
InChIInChI=1S/C16H11BrF2N4OS/c17-9-3-4-13(24-15(18)19)10(6-9)12-7-11(14-2-1-5-25-14)22-16-20-8-21-23(12)16/h1-8,12,15H,(H,20,21,22)/t12-/m0/s1
InChIKeyJNGPUJMYKQKHRX-LBPRGKRZSA-N
MW425.26 g/mol
LogP4.76
Rot. Bonds4

About (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136752285) has the molecular formula C16H11BrF2N4OS and a molecular weight of 425.26 g/mol. Its IUPAC name is (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136752285
Molecular FormulaC16H11BrF2N4OS
Molecular Weight425.26 g/mol
Exact Mass423.98
IUPAC Name(7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)Oc1ccc(Br)cc1[C@@H]1C=C(c2cccs2)Nc2ncnn21
InChIInChI=1S/C16H11BrF2N4OS/c17-9-3-4-13(24-15(18)19)10(6-9)12-7-11(14-2-1-5-25-14)22-16-20-8-21-23(12)16/h1-8,12,15H,(H,20,21,22)/t12-/m0/s1
InChIKeyJNGPUJMYKQKHRX-LBPRGKRZSA-N
XLogP4.76
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.26
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[5-chloro-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4172699
(7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736570
(7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136752278
(7R)-7-[5-chloro-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736554
(7R)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708920
(7R)-7-[2-(difluoromethoxy)phenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136904834
(9S)-9-[5-bromo-2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136842880
(7R)-7-(5-bromo-2-fluorophenyl)-5-(3-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136824903
7-(2,4-dichlorophenyl)-5-[2-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4610909
7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4172576
7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4198536
(7R)-7-(5-bromo-2-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736317

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136752285) is (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is FC(F)Oc1ccc(Br)cc1[C@@H]1C=C(c2cccs2)Nc2ncnn21.
What is the InChIKey of (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JNGPUJMYKQKHRX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H11BrF2N4OS/c17-9-3-4-13(24-15(18)19)10(6-9)12-7-11(14-2-1-5-25-14)22-16-20-8-21-23(12)16/h1-8,12,15H,(H,20,21,22)/t12-/m0/s1.
What are the key properties of (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 425.26 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136752285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).