5-thiophen-2-yl-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

C17H19N5O3S — CID 4121445

IUPAC5-thiophen-2-yl-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2CC(c3cccs3)Nc3nnnn32)c(OC)c1OC
InChIInChI=1S/C17H19N5O3S/c1-23-13-7-6-10(15(24-2)16(13)25-3)12-9-11(14-5-4-8-26-14)18-17-19-20-21-22(12)17/h4-8,11-12H,9H2,1-3H3,(H,18,19,21)
InChIKeyXABQDNMPEFIBJK-UHFFFAOYSA-N
MW373.44 g/mol
LogP2.91
Rot. Bonds5

About 5-thiophen-2-yl-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

5-thiophen-2-yl-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (PubChem CID 4121445) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 5-thiophen-2-yl-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-thiophen-2-yl-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
PubChem CID4121445
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name5-thiophen-2-yl-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2CC(c3cccs3)Nc3nnnn32)c(OC)c1OC
InChIInChI=1S/C17H19N5O3S/c1-23-13-7-6-10(15(24-2)16(13)25-3)12-9-11(14-5-4-8-26-14)18-17-19-20-21-22(12)17/h4-8,11-12H,9H2,1-3H3,(H,18,19,21)
InChIKeyXABQDNMPEFIBJK-UHFFFAOYSA-N
XLogP2.91
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-thiophen-2-yl-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (CID 4121445) is 5-thiophen-2-yl-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-thiophen-2-yl-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-thiophen-2-yl-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is COc1ccc(C2CC(c3cccs3)Nc3nnnn32)c(OC)c1OC.
What is the InChIKey of 5-thiophen-2-yl-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is XABQDNMPEFIBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-23-13-7-6-10(15(24-2)16(13)25-3)12-9-11(14-5-4-8-26-14)18-17-19-20-21-22(12)17/h4-8,11-12H,9H2,1-3H3,(H,18,19,21).
What are the key properties of 5-thiophen-2-yl-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
5-thiophen-2-yl-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 373.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4121445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).