N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-N-[3-(trifluoromethyl)phenyl]nitrous amide

C20H21F3N6O — CID 3751710

IUPACN-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-N-[3-(trifluoromethyl)phenyl]nitrous amide
SMILESCCC(C)(c1nnnn1-c1c(C)cccc1C)N(N=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N6O/c1-5-19(4,29(27-30)16-11-7-10-15(12-16)20(21,22)23)18-24-25-26-28(18)17-13(2)8-6-9-14(17)3/h6-12H,5H2,1-4H3
InChIKeyOZRQSAIMGIHEHH-UHFFFAOYSA-N
MW418.42 g/mol
LogP5.11
Rot. Bonds6

About N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-N-[3-(trifluoromethyl)phenyl]nitrous amide

N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-N-[3-(trifluoromethyl)phenyl]nitrous amide (PubChem CID 3751710) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-N-[3-(trifluoromethyl)phenyl]nitrous amide.

Molecular Properties

Compound NameN-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-N-[3-(trifluoromethyl)phenyl]nitrous amide
PubChem CID3751710
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC NameN-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-N-[3-(trifluoromethyl)phenyl]nitrous amide
SMILESCCC(C)(c1nnnn1-c1c(C)cccc1C)N(N=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N6O/c1-5-19(4,29(27-30)16-11-7-10-15(12-16)20(21,22)23)18-24-25-26-28(18)17-13(2)8-6-9-14(17)3/h6-12H,5H2,1-4H3
InChIKeyOZRQSAIMGIHEHH-UHFFFAOYSA-N
XLogP5.11
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-Methylphenyl)-5-phenyl-1H-tetrazole
CID 2054464
1-(2-Methyl-6-propan-2-ylphenyl)-5-phenyltetrazole
CID 872287
1,5-bis(3-methylphenyl)-1H-1,2,3,4-tetraazole
CID 1474273
N-{1-[1-(2,6-dimethylphenyl)-1H-tetraazol-5-yl]cyclohexyl}aniline
CID 2829506
2-chloro-N-{2-[1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl]butan-2-yl}-N-nitrosoaniline
CID 3521510
1-[1-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]propyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 53301009
1-[2-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]propan-2-yl]-4-nitrosopiperazine
CID 3312555
{1-[1-(2,6-Dimethyl-phenyl)-1H-tetrazol-5-yl]-cyclohexyl}-p-tolyl-amine
CID 3115318
N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-1-phenylmethanimine
CID 5052216
1-[1-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]propyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 53301007
N-[cyclopropyl-[1-(2-methylphenyl)tetrazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 168287195
5-phenyl-1-[3-(trifluoromethyl)phenyl]-1H-tetraazole
CID 855912

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-N-[3-(trifluoromethyl)phenyl]nitrous amide?
The IUPAC name of N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-N-[3-(trifluoromethyl)phenyl]nitrous amide (CID 3751710) is N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-N-[3-(trifluoromethyl)phenyl]nitrous amide.
What is the SMILES notation for N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-N-[3-(trifluoromethyl)phenyl]nitrous amide?
The canonical SMILES for N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-N-[3-(trifluoromethyl)phenyl]nitrous amide is CCC(C)(c1nnnn1-c1c(C)cccc1C)N(N=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-N-[3-(trifluoromethyl)phenyl]nitrous amide?
The InChIKey is OZRQSAIMGIHEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O/c1-5-19(4,29(27-30)16-11-7-10-15(12-16)20(21,22)23)18-24-25-26-28(18)17-13(2)8-6-9-14(17)3/h6-12H,5H2,1-4H3.
What are the key properties of N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-N-[3-(trifluoromethyl)phenyl]nitrous amide?
N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-N-[3-(trifluoromethyl)phenyl]nitrous amide has a molecular weight of 418.42 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-N-[3-(trifluoromethyl)phenyl]nitrous amide is sourced from PubChem (CID 3751710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).