benzyl 5-methyl-7-[4-(trifluoromethylsulfanyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C20H16F3N5O2S — CID 135959947

IUPACbenzyl 5-methyl-7-[4-(trifluoromethylsulfanyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(SC(F)(F)F)cc2)n2nnnc2N1
InChIInChI=1S/C20H16F3N5O2S/c1-12-16(18(29)30-11-13-5-3-2-4-6-13)17(28-19(24-12)25-26-27-28)14-7-9-15(10-8-14)31-20(21,22)23/h2-10,17H,11H2,1H3,(H,24,25,27)
InChIKeyRPBHTNBVDPRERL-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.32
Rot. Bonds5

About benzyl 5-methyl-7-[4-(trifluoromethylsulfanyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

benzyl 5-methyl-7-[4-(trifluoromethylsulfanyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135959947) has the molecular formula C20H16F3N5O2S and a molecular weight of 447.44 g/mol. Its IUPAC name is benzyl 5-methyl-7-[4-(trifluoromethylsulfanyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 5-methyl-7-[4-(trifluoromethylsulfanyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135959947
Molecular FormulaC20H16F3N5O2S
Molecular Weight447.44 g/mol
Exact Mass447.10
IUPAC Namebenzyl 5-methyl-7-[4-(trifluoromethylsulfanyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(SC(F)(F)F)cc2)n2nnnc2N1
InChIInChI=1S/C20H16F3N5O2S/c1-12-16(18(29)30-11-13-5-3-2-4-6-13)17(28-19(24-12)25-26-27-28)14-7-9-15(10-8-14)31-20(21,22)23/h2-10,17H,11H2,1H3,(H,24,25,27)
InChIKeyRPBHTNBVDPRERL-UHFFFAOYSA-N
XLogP4.32
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 7-(4-ethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135795738
benzyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136674580
benzyl (7R)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135935636
ethyl 5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2914581
ethyl 7-[4-(6-ethoxycarbonyl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 154077446
propyl 5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 4535741
benzyl 7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826689
2-methoxyethyl (7R)-5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135814915
benzyl 7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826511
benzyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826514
propyl 5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826957
ethyl (7S)-7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136864559

Frequently Asked Questions

What is the IUPAC name of benzyl 5-methyl-7-[4-(trifluoromethylsulfanyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 5-methyl-7-[4-(trifluoromethylsulfanyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135959947) is benzyl 5-methyl-7-[4-(trifluoromethylsulfanyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 5-methyl-7-[4-(trifluoromethylsulfanyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 5-methyl-7-[4-(trifluoromethylsulfanyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(SC(F)(F)F)cc2)n2nnnc2N1.
What is the InChIKey of benzyl 5-methyl-7-[4-(trifluoromethylsulfanyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is RPBHTNBVDPRERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2S/c1-12-16(18(29)30-11-13-5-3-2-4-6-13)17(28-19(24-12)25-26-27-28)14-7-9-15(10-8-14)31-20(21,22)23/h2-10,17H,11H2,1H3,(H,24,25,27).
What are the key properties of benzyl 5-methyl-7-[4-(trifluoromethylsulfanyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
benzyl 5-methyl-7-[4-(trifluoromethylsulfanyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 447.44 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-methyl-7-[4-(trifluoromethylsulfanyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135959947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).