1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbaldehyde

C17H10F6N4O — CID 90741104

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbaldehyde
SMILESO=Cc1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cccnc1
InChIInChI=1S/C17H10F6N4O/c18-16(19,20)12-4-10(5-13(6-12)17(21,22)23)8-27-15(14(9-28)25-26-27)11-2-1-3-24-7-11/h1-7,9H,8H2
InChIKeyROIPHKCRONIZCP-UHFFFAOYSA-N
MW400.28 g/mol
LogP4.24
Rot. Bonds4

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbaldehyde

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbaldehyde (PubChem CID 90741104) has the molecular formula C17H10F6N4O and a molecular weight of 400.28 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbaldehyde
PubChem CID90741104
Molecular FormulaC17H10F6N4O
Molecular Weight400.28 g/mol
Exact Mass400.08
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbaldehyde
SMILESO=Cc1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cccnc1
InChIInChI=1S/C17H10F6N4O/c18-16(19,20)12-4-10(5-13(6-12)17(21,22)23)8-27-15(14(9-28)25-26-27)11-2-1-3-24-7-11/h1-7,9H,8H2
InChIKeyROIPHKCRONIZCP-UHFFFAOYSA-N
XLogP4.24
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbaldehyde?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbaldehyde (CID 90741104) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbaldehyde.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbaldehyde?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbaldehyde is O=Cc1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cccnc1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbaldehyde?
The InChIKey is ROIPHKCRONIZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N4O/c18-16(19,20)12-4-10(5-13(6-12)17(21,22)23)8-27-15(14(9-28)25-26-27)11-2-1-3-24-7-11/h1-7,9H,8H2.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbaldehyde?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbaldehyde has a molecular weight of 400.28 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbaldehyde is sourced from PubChem (CID 90741104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).