(7S)-7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine

C17H12BrF2N5O — CID 2222407

IUPAC(7S)-7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESFC(F)Oc1ccc(C2=C[C@@H](c3ccc(Br)cc3)n3nnnc3N2)cc1
InChIInChI=1S/C17H12BrF2N5O/c18-12-5-1-11(2-6-12)15-9-14(21-17-22-23-24-25(15)17)10-3-7-13(8-4-10)26-16(19)20/h1-9,15-16H,(H,21,22,24)/t15-/m0/s1
InChIKeySVLHZFJIADRGOD-HNNXBMFYSA-N
MW420.22 g/mol
LogP4.09
Rot. Bonds4

About (7S)-7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine

(7S)-7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine (PubChem CID 2222407) has the molecular formula C17H12BrF2N5O and a molecular weight of 420.22 g/mol. Its IUPAC name is (7S)-7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine
PubChem CID2222407
Molecular FormulaC17H12BrF2N5O
Molecular Weight420.22 g/mol
Exact Mass419.02
IUPAC Name(7S)-7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESFC(F)Oc1ccc(C2=C[C@@H](c3ccc(Br)cc3)n3nnnc3N2)cc1
InChIInChI=1S/C17H12BrF2N5O/c18-12-5-1-11(2-6-12)15-9-14(21-17-22-23-24-25(15)17)10-3-7-13(8-4-10)26-16(19)20/h1-9,15-16H,(H,21,22,24)/t15-/m0/s1
InChIKeySVLHZFJIADRGOD-HNNXBMFYSA-N
XLogP4.09
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.22
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine (CID 2222407) is (7S)-7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine is FC(F)Oc1ccc(C2=C[C@@H](c3ccc(Br)cc3)n3nnnc3N2)cc1.
What is the InChIKey of (7S)-7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is SVLHZFJIADRGOD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H12BrF2N5O/c18-12-5-1-11(2-6-12)15-9-14(21-17-22-23-24-25(15)17)10-3-7-13(8-4-10)26-16(19)20/h1-9,15-16H,(H,21,22,24)/t15-/m0/s1.
What are the key properties of (7S)-7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
(7S)-7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 420.22 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2222407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).