4-[5-[2-(dimethylamino)aziridin-1-yl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde

C20H18F3N5O2 — CID 167212204

IUPAC4-[5-[2-(dimethylamino)aziridin-1-yl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde
SMILESCN(C)C1CN1c1nc(-c2ccc(C=O)cc2)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18F3N5O2/c1-26(2)17-11-27(17)19-24-18(14-5-3-13(12-29)4-6-14)25-28(19)15-7-9-16(10-8-15)30-20(21,22)23/h3-10,12,17H,11H2,1-2H3
InChIKeyBCZXDYGSQMPUFP-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.35
Rot. Bonds6

About 4-[5-[2-(dimethylamino)aziridin-1-yl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde

4-[5-[2-(dimethylamino)aziridin-1-yl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde (PubChem CID 167212204) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 4-[5-[2-(dimethylamino)aziridin-1-yl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde.

Molecular Properties

Compound Name4-[5-[2-(dimethylamino)aziridin-1-yl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde
PubChem CID167212204
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name4-[5-[2-(dimethylamino)aziridin-1-yl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde
SMILESCN(C)C1CN1c1nc(-c2ccc(C=O)cc2)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18F3N5O2/c1-26(2)17-11-27(17)19-24-18(14-5-3-13(12-29)4-6-14)25-28(19)15-7-9-16(10-8-15)30-20(21,22)23/h3-10,12,17H,11H2,1-2H3
InChIKeyBCZXDYGSQMPUFP-UHFFFAOYSA-N
XLogP3.35
TPSA63.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-(4-aminophenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 155586796
4-[1-[4-(1,1-difluoroethoxy)phenyl]-5-hex-5-enyl-1,2,4-triazol-3-yl]benzaldehyde;ethane
CID 155586751
ethane;6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbaldehyde
CID 145096231
5-(4-methylphenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 167211731
1-[4-[5-[6-(dimethylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 166399532
5-(4-aminophenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 163216385
methane;4-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]benzaldehyde
CID 143849528
2-[5-(diethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde
CID 163216367
N-methylethanamine;4-(trifluoromethoxy)benzaldehyde
CID 171100197
1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde
CID 126645592
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080
3-(4-iodophenyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4563012

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(dimethylamino)aziridin-1-yl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde?
The IUPAC name of 4-[5-[2-(dimethylamino)aziridin-1-yl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde (CID 167212204) is 4-[5-[2-(dimethylamino)aziridin-1-yl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde.
What is the SMILES notation for 4-[5-[2-(dimethylamino)aziridin-1-yl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde?
The canonical SMILES for 4-[5-[2-(dimethylamino)aziridin-1-yl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde is CN(C)C1CN1c1nc(-c2ccc(C=O)cc2)nn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[5-[2-(dimethylamino)aziridin-1-yl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde?
The InChIKey is BCZXDYGSQMPUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-26(2)17-11-27(17)19-24-18(14-5-3-13(12-29)4-6-14)25-28(19)15-7-9-16(10-8-15)30-20(21,22)23/h3-10,12,17H,11H2,1-2H3.
What are the key properties of 4-[5-[2-(dimethylamino)aziridin-1-yl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde?
4-[5-[2-(dimethylamino)aziridin-1-yl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde has a molecular weight of 417.39 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(dimethylamino)aziridin-1-yl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde is sourced from PubChem (CID 167212204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).