(5S,7R)-5-(3-iodophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

C16H14IN5 — CID 137036807

IUPAC(5S,7R)-5-(3-iodophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESIc1cccc([C@@H]2C[C@H](c3ccccc3)n3nnnc3N2)c1
InChIInChI=1S/C16H14IN5/c17-13-8-4-7-12(9-13)14-10-15(11-5-2-1-3-6-11)22-16(18-14)19-20-21-22/h1-9,14-15H,10H2,(H,18,19,21)/t14-,15+/m0/s1
InChIKeyGLNDSDBWBSURQI-LSDHHAIUSA-N
MW403.23 g/mol
LogP3.42
Rot. Bonds2

About (5S,7R)-5-(3-iodophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

(5S,7R)-5-(3-iodophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (PubChem CID 137036807) has the molecular formula C16H14IN5 and a molecular weight of 403.23 g/mol. Its IUPAC name is (5S,7R)-5-(3-iodophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7R)-5-(3-iodophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
PubChem CID137036807
Molecular FormulaC16H14IN5
Molecular Weight403.23 g/mol
Exact Mass403.03
IUPAC Name(5S,7R)-5-(3-iodophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESIc1cccc([C@@H]2C[C@H](c3ccccc3)n3nnnc3N2)c1
InChIInChI=1S/C16H14IN5/c17-13-8-4-7-12(9-13)14-10-15(11-5-2-1-3-6-11)22-16(18-14)19-20-21-22/h1-9,14-15H,10H2,(H,18,19,21)/t14-,15+/m0/s1
InChIKeyGLNDSDBWBSURQI-LSDHHAIUSA-N
XLogP3.42
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 3659941
CID 3794549
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CID 1278684
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CID 3236829
CID 3236829
CID 135732805
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CID 135732822
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CID 136268869
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CID 136268873
CID 136268873

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(3-iodophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7R)-5-(3-iodophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (CID 137036807) is (5S,7R)-5-(3-iodophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7R)-5-(3-iodophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7R)-5-(3-iodophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is Ic1cccc([C@@H]2C[C@H](c3ccccc3)n3nnnc3N2)c1.
What is the InChIKey of (5S,7R)-5-(3-iodophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is GLNDSDBWBSURQI-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H14IN5/c17-13-8-4-7-12(9-13)14-10-15(11-5-2-1-3-6-11)22-16(18-14)19-20-21-22/h1-9,14-15H,10H2,(H,18,19,21)/t14-,15+/m0/s1.
What are the key properties of (5S,7R)-5-(3-iodophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
(5S,7R)-5-(3-iodophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 403.23 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-(3-iodophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 137036807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).