5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid

C13H10F3N5O3 — CID 91142492

IUPAC5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC1=Nc2nnnn2C(c2ccc(OC(F)(F)F)cc2)C1C(=O)O
InChIInChI=1S/C13H10F3N5O3/c1-6-9(11(22)23)10(21-12(17-6)18-19-20-21)7-2-4-8(5-3-7)24-13(14,15)16/h2-5,9-10H,1H3,(H,22,23)
InChIKeyDZVYAVQCAWRPPF-UHFFFAOYSA-N
MW341.25 g/mol
LogP1.97
Rot. Bonds3

About 5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid

5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 91142492) has the molecular formula C13H10F3N5O3 and a molecular weight of 341.25 g/mol. Its IUPAC name is 5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID91142492
Molecular FormulaC13H10F3N5O3
Molecular Weight341.25 g/mol
Exact Mass341.07
IUPAC Name5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC1=Nc2nnnn2C(c2ccc(OC(F)(F)F)cc2)C1C(=O)O
InChIInChI=1S/C13H10F3N5O3/c1-6-9(11(22)23)10(21-12(17-6)18-19-20-21)7-2-4-8(5-3-7)24-13(14,15)16/h2-5,9-10H,1H3,(H,22,23)
InChIKeyDZVYAVQCAWRPPF-UHFFFAOYSA-N
XLogP1.97
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 91142492) is 5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid is CC1=Nc2nnnn2C(c2ccc(OC(F)(F)F)cc2)C1C(=O)O.
What is the InChIKey of 5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is DZVYAVQCAWRPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5O3/c1-6-9(11(22)23)10(21-12(17-6)18-19-20-21)7-2-4-8(5-3-7)24-13(14,15)16/h2-5,9-10H,1H3,(H,22,23).
What are the key properties of 5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 341.25 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 91142492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).