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

C17H12F2IN5O — CID 136736518

IUPAC(7S)-7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESFC(F)Oc1ccccc1[C@@H]1C=C(c2ccc(I)cc2)Nc2nnnn21
InChIInChI=1S/C17H12F2IN5O/c18-16(19)26-15-4-2-1-3-12(15)14-9-13(10-5-7-11(20)8-6-10)21-17-22-23-24-25(14)17/h1-9,14,16H,(H,21,22,24)/t14-/m0/s1
InChIKeyMFBQARIOAVCSRB-AWEZNQCLSA-N
MW467.22 g/mol
LogP3.94
Rot. Bonds4

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

(7S)-7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (PubChem CID 136736518) has the molecular formula C17H12F2IN5O and a molecular weight of 467.22 g/mol. Its IUPAC name is (7S)-7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
PubChem CID136736518
Molecular FormulaC17H12F2IN5O
Molecular Weight467.22 g/mol
Exact Mass467.01
IUPAC Name(7S)-7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESFC(F)Oc1ccccc1[C@@H]1C=C(c2ccc(I)cc2)Nc2nnnn21
InChIInChI=1S/C17H12F2IN5O/c18-16(19)26-15-4-2-1-3-12(15)14-9-13(10-5-7-11(20)8-6-10)21-17-22-23-24-25(14)17/h1-9,14,16H,(H,21,22,24)/t14-/m0/s1
InChIKeyMFBQARIOAVCSRB-AWEZNQCLSA-N
XLogP3.94
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.22
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (CID 136736518) is (7S)-7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is FC(F)Oc1ccccc1[C@@H]1C=C(c2ccc(I)cc2)Nc2nnnn21.
What is the InChIKey of (7S)-7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is MFBQARIOAVCSRB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H12F2IN5O/c18-16(19)26-15-4-2-1-3-12(15)14-9-13(10-5-7-11(20)8-6-10)21-17-22-23-24-25(14)17/h1-9,14,16H,(H,21,22,24)/t14-/m0/s1.
What are the key properties of (7S)-7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
(7S)-7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 467.22 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[2-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136736518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).