5-(4-bromophenyl)-7-[2-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine

C17H12BrF2N5O — CID 4132155

IUPAC5-(4-bromophenyl)-7-[2-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESFC(F)Oc1ccccc1C1C=C(c2ccc(Br)cc2)Nc2nnnn21
InChIInChI=1S/C17H12BrF2N5O/c18-11-7-5-10(6-8-11)13-9-14(25-17(21-13)22-23-24-25)12-3-1-2-4-15(12)26-16(19)20/h1-9,14,16H,(H,21,22,24)
InChIKeyNFJCNOXPCQDIBM-UHFFFAOYSA-N
MW420.22 g/mol
LogP4.09
Rot. Bonds4

About 5-(4-bromophenyl)-7-[2-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine

5-(4-bromophenyl)-7-[2-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine (PubChem CID 4132155) has the molecular formula C17H12BrF2N5O and a molecular weight of 420.22 g/mol. Its IUPAC name is 5-(4-bromophenyl)-7-[2-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-bromophenyl)-7-[2-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine
PubChem CID4132155
Molecular FormulaC17H12BrF2N5O
Molecular Weight420.22 g/mol
Exact Mass419.02
IUPAC Name5-(4-bromophenyl)-7-[2-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESFC(F)Oc1ccccc1C1C=C(c2ccc(Br)cc2)Nc2nnnn21
InChIInChI=1S/C17H12BrF2N5O/c18-11-7-5-10(6-8-11)13-9-14(25-17(21-13)22-23-24-25)12-3-1-2-4-15(12)26-16(19)20/h1-9,14,16H,(H,21,22,24)
InChIKeyNFJCNOXPCQDIBM-UHFFFAOYSA-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 5-(4-bromophenyl)-7-[2-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-bromophenyl)-7-[2-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine (CID 4132155) is 5-(4-bromophenyl)-7-[2-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-bromophenyl)-7-[2-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-bromophenyl)-7-[2-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine is FC(F)Oc1ccccc1C1C=C(c2ccc(Br)cc2)Nc2nnnn21.
What is the InChIKey of 5-(4-bromophenyl)-7-[2-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is NFJCNOXPCQDIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF2N5O/c18-11-7-5-10(6-8-11)13-9-14(25-17(21-13)22-23-24-25)12-3-1-2-4-15(12)26-16(19)20/h1-9,14,16H,(H,21,22,24).
What are the key properties of 5-(4-bromophenyl)-7-[2-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
5-(4-bromophenyl)-7-[2-(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 5-(4-bromophenyl)-7-[2-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4132155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).