N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine

C16H17ClFN5O — CID 75502391

IUPACN-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
SMILESCc1noc(C)c1CCNCc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C16H17ClFN5O/c1-10-14(11(2)24-21-10)5-6-19-8-12-9-23(22-20-12)13-3-4-16(18)15(17)7-13/h3-4,7,9,19H,5-6,8H2,1-2H3
InChIKeyUQMGWSZHWADPQK-UHFFFAOYSA-N
MW349.80 g/mol
LogP3.00
Rot. Bonds6

About N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine

N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine (PubChem CID 75502391) has the molecular formula C16H17ClFN5O and a molecular weight of 349.80 g/mol. Its IUPAC name is N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
PubChem CID75502391
Molecular FormulaC16H17ClFN5O
Molecular Weight349.80 g/mol
Exact Mass349.11
IUPAC NameN-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
SMILESCc1noc(C)c1CCNCc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C16H17ClFN5O/c1-10-14(11(2)24-21-10)5-6-19-8-12-9-23(22-20-12)13-3-4-16(18)15(17)7-13/h3-4,7,9,19H,5-6,8H2,1-2H3
InChIKeyUQMGWSZHWADPQK-UHFFFAOYSA-N
XLogP3.00
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine?
The IUPAC name of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine (CID 75502391) is N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine.
What is the SMILES notation for N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine?
The canonical SMILES for N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine is Cc1noc(C)c1CCNCc1cn(-c2ccc(F)c(Cl)c2)nn1.
What is the InChIKey of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine?
The InChIKey is UQMGWSZHWADPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN5O/c1-10-14(11(2)24-21-10)5-6-19-8-12-9-23(22-20-12)13-3-4-16(18)15(17)7-13/h3-4,7,9,19H,5-6,8H2,1-2H3.
What are the key properties of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine?
N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine has a molecular weight of 349.80 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine is sourced from PubChem (CID 75502391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).