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

C16H15F2N5O2S — CID 135997635

IUPAC7-[2-(difluoromethoxy)-3-methoxyphenyl]-5-thiophen-2-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1cccc(C2CC(c3cccs3)Nc3nnnn32)c1OC(F)F
InChIInChI=1S/C16H15F2N5O2S/c1-24-12-5-2-4-9(14(12)25-15(17)18)11-8-10(13-6-3-7-26-13)19-16-20-21-22-23(11)16/h2-7,10-11,15H,8H2,1H3,(H,19,20,22)
InChIKeyKHLCXCMYEUKGQT-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.49
Rot. Bonds5

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

7-[2-(difluoromethoxy)-3-methoxyphenyl]-5-thiophen-2-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (PubChem CID 135997635) has the molecular formula C16H15F2N5O2S and a molecular weight of 379.39 g/mol. Its IUPAC name is 7-[2-(difluoromethoxy)-3-methoxyphenyl]-5-thiophen-2-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[2-(difluoromethoxy)-3-methoxyphenyl]-5-thiophen-2-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
PubChem CID135997635
Molecular FormulaC16H15F2N5O2S
Molecular Weight379.39 g/mol
Exact Mass379.09
IUPAC Name7-[2-(difluoromethoxy)-3-methoxyphenyl]-5-thiophen-2-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1cccc(C2CC(c3cccs3)Nc3nnnn32)c1OC(F)F
InChIInChI=1S/C16H15F2N5O2S/c1-24-12-5-2-4-9(14(12)25-15(17)18)11-8-10(13-6-3-7-26-13)19-16-20-21-22-23(11)16/h2-7,10-11,15H,8H2,1H3,(H,19,20,22)
InChIKeyKHLCXCMYEUKGQT-UHFFFAOYSA-N
XLogP3.49
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(difluoromethoxy)-3-methoxyphenyl]-5-thiophen-2-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[2-(difluoromethoxy)-3-methoxyphenyl]-5-thiophen-2-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (CID 135997635) is 7-[2-(difluoromethoxy)-3-methoxyphenyl]-5-thiophen-2-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[2-(difluoromethoxy)-3-methoxyphenyl]-5-thiophen-2-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[2-(difluoromethoxy)-3-methoxyphenyl]-5-thiophen-2-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is COc1cccc(C2CC(c3cccs3)Nc3nnnn32)c1OC(F)F.
What is the InChIKey of 7-[2-(difluoromethoxy)-3-methoxyphenyl]-5-thiophen-2-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is KHLCXCMYEUKGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5O2S/c1-24-12-5-2-4-9(14(12)25-15(17)18)11-8-10(13-6-3-7-26-13)19-16-20-21-22-23(11)16/h2-7,10-11,15H,8H2,1H3,(H,19,20,22).
What are the key properties of 7-[2-(difluoromethoxy)-3-methoxyphenyl]-5-thiophen-2-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
7-[2-(difluoromethoxy)-3-methoxyphenyl]-5-thiophen-2-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 379.39 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(difluoromethoxy)-3-methoxyphenyl]-5-thiophen-2-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135997635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).