1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde

C10H6F3N3O2 — CID 126645592

IUPAC1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1ncn(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C10H6F3N3O2/c11-10(12,13)18-8-3-1-7(2-4-8)16-6-14-9(5-17)15-16/h1-6H
InChIKeyQRMOVZZTILUKRB-UHFFFAOYSA-N
MW257.17 g/mol
LogP1.98
Rot. Bonds3

About 1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde

1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde (PubChem CID 126645592) has the molecular formula C10H6F3N3O2 and a molecular weight of 257.17 g/mol. Its IUPAC name is 1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde
PubChem CID126645592
Molecular FormulaC10H6F3N3O2
Molecular Weight257.17 g/mol
Exact Mass257.04
IUPAC Name1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1ncn(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C10H6F3N3O2/c11-10(12,13)18-8-3-1-7(2-4-8)16-6-14-9(5-17)15-16/h1-6H
InChIKeyQRMOVZZTILUKRB-UHFFFAOYSA-N
XLogP1.98
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dihydroxy-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]aniline
CID 162598654
1-phenyl-1,2,4-triazole-3-carbaldehyde
CID 15707892
[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate
CID 151572412
methyl 2-amino-5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]benzoate
CID 175151333
3,4-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 176921516
(4-nitrophenyl)-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid
CID 126643917
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080
3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404144
1-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carboxamide
CID 24825087
2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404204
4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine
CID 90405182
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727693

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde (CID 126645592) is 1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde is O=Cc1ncn(-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde?
The InChIKey is QRMOVZZTILUKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O2/c11-10(12,13)18-8-3-1-7(2-4-8)16-6-14-9(5-17)15-16/h1-6H.
What are the key properties of 1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde?
1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde has a molecular weight of 257.17 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 126645592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).