benzyl-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]-ethylazanium

C22H27F3N5+ — CID 7436576

IUPACbenzyl-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]-ethylazanium
SMILESCC[NH+](Cc1ccccc1)[C@@H](c1ccc(C(F)(F)F)cc1)c1nnnn1C(C)(C)C
InChIInChI=1S/C22H26F3N5/c1-5-29(15-16-9-7-6-8-10-16)19(20-26-27-28-30(20)21(2,3)4)17-11-13-18(14-12-17)22(23,24)25/h6-14,19H,5,15H2,1-4H3/p+1/t19-/m0/s1
InChIKeyCDJFIQCEUPRUOM-IBGZPJMESA-O
MW418.49 g/mol
LogP3.64
Rot. Bonds6

About benzyl-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]-ethylazanium

benzyl-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]-ethylazanium (PubChem CID 7436576) has the molecular formula C22H27F3N5+ and a molecular weight of 418.49 g/mol. Its IUPAC name is benzyl-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]-ethylazanium.

Molecular Properties

Compound Namebenzyl-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]-ethylazanium
PubChem CID7436576
Molecular FormulaC22H27F3N5+
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Namebenzyl-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]-ethylazanium
SMILESCC[NH+](Cc1ccccc1)[C@@H](c1ccc(C(F)(F)F)cc1)c1nnnn1C(C)(C)C
InChIInChI=1S/C22H26F3N5/c1-5-29(15-16-9-7-6-8-10-16)19(20-26-27-28-30(20)21(2,3)4)17-11-13-18(14-12-17)22(23,24)25/h6-14,19H,5,15H2,1-4H3/p+1/t19-/m0/s1
InChIKeyCDJFIQCEUPRUOM-IBGZPJMESA-O
XLogP3.64
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]-ethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1-Benzyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-4-(4-fluoro-phenyl)-1,2,3,6-tetrahydro-pyridine
CID 3193465
1-Benzhydryl-4-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-ylmethyl]-piperazine
CID 3209083
[(1-Cyclohexyl-1H-tetrazol-5-yl)-(4-fluoro-phenyl)-methyl]-diethyl-amine
CID 6603118
2-[(1-tert-Butyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-1,2,3,4-tetrahydro-isoquinoline
CID 647716
1-((1-benzyl-1H-tetrazol-5-yl)(4-(trifluoromethyl)phenyl)methyl)-4-cyclobutyl-1,4-diazepane
CID 44159172
1-((1-benzyl-1H-tetrazol-5-yl)(4-fluorophenyl)methyl)-4-methyl-1,4-diazepane
CID 49865047
1-((1-benzyl-1H-tetrazol-5-yl)(4-fluorophenyl)methyl)-4-ethyl-1,4-diazepane
CID 49865048
1-[(1-Benzyl-1H-tetrazol-5-yl)-(3-trifluoromethyl-phenyl)-methyl]-4-methyl-piperazine
CID 646451
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(3-trifluoromethyl-phenyl)-methyl]-4-methyl-piperazine
CID 650233
3-[(Benzyl-ethyl-amino)-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
CID 652657
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-4-cyclopentyl-piperazine
CID 656049
1-Benzhydryl-4-(1-tert-butyl-1H-tetrazol-5-ylmethyl)-piperazine
CID 1443785

Frequently Asked Questions

What is the IUPAC name of benzyl-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]-ethylazanium?
The IUPAC name of benzyl-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]-ethylazanium (CID 7436576) is benzyl-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]-ethylazanium.
What is the SMILES notation for benzyl-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]-ethylazanium?
The canonical SMILES for benzyl-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]-ethylazanium is CC[NH+](Cc1ccccc1)[C@@H](c1ccc(C(F)(F)F)cc1)c1nnnn1C(C)(C)C.
What is the InChIKey of benzyl-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]-ethylazanium?
The InChIKey is CDJFIQCEUPRUOM-IBGZPJMESA-O. The full InChI is InChI=1S/C22H26F3N5/c1-5-29(15-16-9-7-6-8-10-16)19(20-26-27-28-30(20)21(2,3)4)17-11-13-18(14-12-17)22(23,24)25/h6-14,19H,5,15H2,1-4H3/p+1/t19-/m0/s1.
What are the key properties of benzyl-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]-ethylazanium?
benzyl-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]-ethylazanium has a molecular weight of 418.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]-ethylazanium is sourced from PubChem (CID 7436576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).