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

C17H11BrClF2N5O — CID 4172576

IUPAC7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESFC(F)Oc1ccc(Br)cc1C1C=C(c2ccc(Cl)cc2)Nc2nnnn21
InChIInChI=1S/C17H11BrClF2N5O/c18-10-3-6-15(27-16(20)21)12(7-10)14-8-13(9-1-4-11(19)5-2-9)22-17-23-24-25-26(14)17/h1-8,14,16H,(H,22,23,25)
InChIKeyNOZNVGHEAPXOIO-UHFFFAOYSA-N
MW454.66 g/mol
LogP4.75
Rot. Bonds4

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

7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (PubChem CID 4172576) has the molecular formula C17H11BrClF2N5O and a molecular weight of 454.66 g/mol. Its IUPAC name is 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
PubChem CID4172576
Molecular FormulaC17H11BrClF2N5O
Molecular Weight454.66 g/mol
Exact Mass452.98
IUPAC Name7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESFC(F)Oc1ccc(Br)cc1C1C=C(c2ccc(Cl)cc2)Nc2nnnn21
InChIInChI=1S/C17H11BrClF2N5O/c18-10-3-6-15(27-16(20)21)12(7-10)14-8-13(9-1-4-11(19)5-2-9)22-17-23-24-25-26(14)17/h1-8,14,16H,(H,22,23,25)
InChIKeyNOZNVGHEAPXOIO-UHFFFAOYSA-N
XLogP4.75
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (CID 4172576) is 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is FC(F)Oc1ccc(Br)cc1C1C=C(c2ccc(Cl)cc2)Nc2nnnn21.
What is the InChIKey of 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is NOZNVGHEAPXOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClF2N5O/c18-10-3-6-15(27-16(20)21)12(7-10)14-8-13(9-1-4-11(19)5-2-9)22-17-23-24-25-26(14)17/h1-8,14,16H,(H,22,23,25).
What are the key properties of 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 454.66 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4172576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).