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

C20H16F3N5O3 — CID 91586326

IUPACbenzyl 5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=Nc2nnnn2C(c2ccc(OC(F)(F)F)cc2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C20H16F3N5O3/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/h2-10,16-17H,11H2,1H3
InChIKeyDKTKRCMJZFLFHM-UHFFFAOYSA-N
MW431.37 g/mol
LogP3.63
Rot. Bonds5

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

benzyl 5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 91586326) has the molecular formula C20H16F3N5O3 and a molecular weight of 431.37 g/mol. Its IUPAC name is benzyl 5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID91586326
Molecular FormulaC20H16F3N5O3
Molecular Weight431.37 g/mol
Exact Mass431.12
IUPAC Namebenzyl 5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=Nc2nnnn2C(c2ccc(OC(F)(F)F)cc2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C20H16F3N5O3/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/h2-10,16-17H,11H2,1H3
InChIKeyDKTKRCMJZFLFHM-UHFFFAOYSA-N
XLogP3.63
TPSA91.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Sbb002918
CID 3687816
3-(4-ethoxyphenyl)-3-(1H-tetrazol-1-yl)propanoic acid
CID 4912749
Ethyl 7-(4-methoxyphenyl)-5-(trifluoromethyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4450137
Cyclohexyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633603
3-(4-Methoxyphenyl)-3-(tetrazol-1-yl)propanoic acid
CID 4912757
Pentyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4H,7H-[1,2,3,4]tetrazolo[1,5-A]pyrimidine-6-carboxylate
CID 3426370
Ethyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4113184
Cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4577092
7-[4-(Difluoromethoxy)phenyl]-5-phenyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 75633887
7-(4-Fluorophenyl)-5-(4-methoxyphenyl)-1,7-dihydro-[1,2,3,4]tetrazolo[1,5-a]pyrimidine
CID 91899112
Pentyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 135412480
Cyclohexyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135468328

Frequently Asked Questions

What is the IUPAC name of benzyl 5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 91586326) is benzyl 5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=Nc2nnnn2C(c2ccc(OC(F)(F)F)cc2)C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is DKTKRCMJZFLFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O3/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/h2-10,16-17H,11H2,1H3.
What are the key properties of benzyl 5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
benzyl 5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 431.37 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 91586326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).