2-(trifluoromethyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde

C4H4F3N3O — CID 174952010

IUPAC2-(trifluoromethyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde
SMILESO=CC1N=CNN1C(F)(F)F
InChIInChI=1S/C4H4F3N3O/c5-4(6,7)10-3(1-11)8-2-9-10/h1-3H,(H,8,9)
InChIKeyYKHOZIAXOSBLAZ-UHFFFAOYSA-N
MW167.09 g/mol
LogP-0.12
Rot. Bonds1

About 2-(trifluoromethyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde

2-(trifluoromethyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde (PubChem CID 174952010) has the molecular formula C4H4F3N3O and a molecular weight of 167.09 g/mol. Its IUPAC name is 2-(trifluoromethyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name2-(trifluoromethyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde
PubChem CID174952010
Molecular FormulaC4H4F3N3O
Molecular Weight167.09 g/mol
Exact Mass167.03
IUPAC Name2-(trifluoromethyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde
SMILESO=CC1N=CNN1C(F)(F)F
InChIInChI=1S/C4H4F3N3O/c5-4(6,7)10-3(1-11)8-2-9-10/h1-3H,(H,8,9)
InChIKeyYKHOZIAXOSBLAZ-UHFFFAOYSA-N
XLogP-0.12
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.09
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-4-hydroxybutan-2-yl]-1,3-dihydro-1,2,4-triazole-3-carbaldehyde
CID 174322105
2-(3-chlorophenyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde
CID 174495047
1-[4-(trifluoromethylsulfanyl)phenyl]-2,5-dihydrotetrazole-5-carbaldehyde
CID 174495003
1-(trifluoromethyl)piperidine-4-carbaldehyde
CID 118903174
4-ethyl-1-(trifluoromethyl)-4,5-dihydroimidazole
CID 173378998
6-(2-hydroxypropan-2-yl)-5-methyl-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-4-carbaldehyde
CID 174521288
2-methyl-1,3-dihydro-1,2,4-triazol-3-amine
CID 123534053
(E)-N-(2-methyl-1,3-dihydro-1,2,4-triazol-3-yl)ethanimine
CID 142107204
5,5-dimethyl-1-(trifluoromethyl)piperazine-2-carbaldehyde
CID 174576382
(2S)-2H-azirine-2-carbaldehyde
CID 102345223
2-propan-2-yl-3,4-dihydropyrazole-4-carbaldehyde
CID 123134984
4-pyrrol-1-yl-5-(trifluoromethyl)cyclohex-2-ene-1-carbaldehyde
CID 163510367

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 2-(trifluoromethyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde (CID 174952010) is 2-(trifluoromethyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 2-(trifluoromethyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 2-(trifluoromethyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde is O=CC1N=CNN1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde?
The InChIKey is YKHOZIAXOSBLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3N3O/c5-4(6,7)10-3(1-11)8-2-9-10/h1-3H,(H,8,9).
What are the key properties of 2-(trifluoromethyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde?
2-(trifluoromethyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde has a molecular weight of 167.09 g/mol, XLogP of -0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 174952010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).