5-(5-bromothiophen-2-yl)-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine

C16H14BrN5O2S — CID 4184492

IUPAC5-(5-bromothiophen-2-yl)-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2C=C(c3ccc(Br)s3)Nc3nnnn32)cc1OC
InChIInChI=1S/C16H14BrN5O2S/c1-23-12-4-3-9(7-13(12)24-2)11-8-10(14-5-6-15(17)25-14)18-16-19-20-21-22(11)16/h3-8,11H,1-2H3,(H,18,19,21)
InChIKeyXLYIUFIGMISANA-UHFFFAOYSA-N
MW420.29 g/mol
LogP3.57
Rot. Bonds4

About 5-(5-bromothiophen-2-yl)-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine

5-(5-bromothiophen-2-yl)-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (PubChem CID 4184492) has the molecular formula C16H14BrN5O2S and a molecular weight of 420.29 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
PubChem CID4184492
Molecular FormulaC16H14BrN5O2S
Molecular Weight420.29 g/mol
Exact Mass419.01
IUPAC Name5-(5-bromothiophen-2-yl)-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2C=C(c3ccc(Br)s3)Nc3nnnn32)cc1OC
InChIInChI=1S/C16H14BrN5O2S/c1-23-12-4-3-9(7-13(12)24-2)11-8-10(14-5-6-15(17)25-14)18-16-19-20-21-22(11)16/h3-8,11H,1-2H3,(H,18,19,21)
InChIKeyXLYIUFIGMISANA-UHFFFAOYSA-N
XLogP3.57
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(5-bromothiophen-2-yl)-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (CID 4184492) is 5-(5-bromothiophen-2-yl)-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is COc1ccc(C2C=C(c3ccc(Br)s3)Nc3nnnn32)cc1OC.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is XLYIUFIGMISANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O2S/c1-23-12-4-3-9(7-13(12)24-2)11-8-10(14-5-6-15(17)25-14)18-16-19-20-21-22(11)16/h3-8,11H,1-2H3,(H,18,19,21).
What are the key properties of 5-(5-bromothiophen-2-yl)-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
5-(5-bromothiophen-2-yl)-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 420.29 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4184492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).