1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide

C17H21ClFN5O2 — CID 3231021

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1cn(Cc2c(F)cccc2Cl)nn1
InChIInChI=1S/C17H21ClFN5O2/c18-14-3-1-4-15(19)13(14)11-24-12-16(21-22-24)17(25)20-5-2-6-23-7-9-26-10-8-23/h1,3-4,12H,2,5-11H2,(H,20,25)
InChIKeyFTYGQBLJLNXYPQ-UHFFFAOYSA-N
MW381.84 g/mol
LogP1.57
Rot. Bonds7

About 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide

1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide (PubChem CID 3231021) has the molecular formula C17H21ClFN5O2 and a molecular weight of 381.84 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
PubChem CID3231021
Molecular FormulaC17H21ClFN5O2
Molecular Weight381.84 g/mol
Exact Mass381.14
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1cn(Cc2c(F)cccc2Cl)nn1
InChIInChI=1S/C17H21ClFN5O2/c18-14-3-1-4-15(19)13(14)11-24-12-16(21-22-24)17(25)20-5-2-6-23-7-9-26-10-8-23/h1,3-4,12H,2,5-11H2,(H,20,25)
InChIKeyFTYGQBLJLNXYPQ-UHFFFAOYSA-N
XLogP1.57
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 51.57
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 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide (CID 3231021) is 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide is O=C(NCCCN1CCOCC1)c1cn(Cc2c(F)cccc2Cl)nn1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide?
The InChIKey is FTYGQBLJLNXYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN5O2/c18-14-3-1-4-15(19)13(14)11-24-12-16(21-22-24)17(25)20-5-2-6-23-7-9-26-10-8-23/h1,3-4,12H,2,5-11H2,(H,20,25).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide?
1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide has a molecular weight of 381.84 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 3231021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).