2-(3-chloro-4-fluorophenyl)acetaldehyde;N-methyl-5-pyridin-4-yl-1H-1,2,4-triazol-3-amine

C16H15ClFN5O — CID 143132048

IUPAC2-(3-chloro-4-fluorophenyl)acetaldehyde;N-methyl-5-pyridin-4-yl-1H-1,2,4-triazol-3-amine
SMILESCNc1n[nH]c(-c2ccncc2)n1.O=CCc1ccc(F)c(Cl)c1
InChIInChI=1S/C8H6ClFO.C8H9N5/c9-7-5-6(3-4-11)1-2-8(7)10;1-9-8-11-7(12-13-8)6-2-4-10-5-3-6/h1-2,4-5H,3H2;2-5H,1H3,(H2,9,11,12,13)
InChIKeyVBEJLTZCKZLYRX-UHFFFAOYSA-N
MW347.78 g/mol
LogP3.13
Rot. Bonds4

About 2-(3-chloro-4-fluorophenyl)acetaldehyde;N-methyl-5-pyridin-4-yl-1H-1,2,4-triazol-3-amine

2-(3-chloro-4-fluorophenyl)acetaldehyde;N-methyl-5-pyridin-4-yl-1H-1,2,4-triazol-3-amine (PubChem CID 143132048) has the molecular formula C16H15ClFN5O and a molecular weight of 347.78 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)acetaldehyde;N-methyl-5-pyridin-4-yl-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)acetaldehyde;N-methyl-5-pyridin-4-yl-1H-1,2,4-triazol-3-amine
PubChem CID143132048
Molecular FormulaC16H15ClFN5O
Molecular Weight347.78 g/mol
Exact Mass347.09
IUPAC Name2-(3-chloro-4-fluorophenyl)acetaldehyde;N-methyl-5-pyridin-4-yl-1H-1,2,4-triazol-3-amine
SMILESCNc1n[nH]c(-c2ccncc2)n1.O=CCc1ccc(F)c(Cl)c1
InChIInChI=1S/C8H6ClFO.C8H9N5/c9-7-5-6(3-4-11)1-2-8(7)10;1-9-8-11-7(12-13-8)6-2-4-10-5-3-6/h1-2,4-5H,3H2;2-5H,1H3,(H2,9,11,12,13)
InChIKeyVBEJLTZCKZLYRX-UHFFFAOYSA-N
XLogP3.13
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 53.13
H-Bond Donors ≤ 52
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 2-(3-chloro-4-fluorophenyl)acetaldehyde;N-methyl-5-pyridin-4-yl-1H-1,2,4-triazol-3-amine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)acetaldehyde;N-methyl-5-pyridin-4-yl-1H-1,2,4-triazol-3-amine (CID 143132048) is 2-(3-chloro-4-fluorophenyl)acetaldehyde;N-methyl-5-pyridin-4-yl-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)acetaldehyde;N-methyl-5-pyridin-4-yl-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)acetaldehyde;N-methyl-5-pyridin-4-yl-1H-1,2,4-triazol-3-amine is CNc1n[nH]c(-c2ccncc2)n1.O=CCc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)acetaldehyde;N-methyl-5-pyridin-4-yl-1H-1,2,4-triazol-3-amine?
The InChIKey is VBEJLTZCKZLYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO.C8H9N5/c9-7-5-6(3-4-11)1-2-8(7)10;1-9-8-11-7(12-13-8)6-2-4-10-5-3-6/h1-2,4-5H,3H2;2-5H,1H3,(H2,9,11,12,13).
What are the key properties of 2-(3-chloro-4-fluorophenyl)acetaldehyde;N-methyl-5-pyridin-4-yl-1H-1,2,4-triazol-3-amine?
2-(3-chloro-4-fluorophenyl)acetaldehyde;N-methyl-5-pyridin-4-yl-1H-1,2,4-triazol-3-amine has a molecular weight of 347.78 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)acetaldehyde;N-methyl-5-pyridin-4-yl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 143132048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).