1-(4-fluorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)triazole-4-carboxamide

C20H20FN5O2 — CID 16648927

IUPAC1-(4-fluorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C20H20FN5O2/c1-14-19(23-24-26(14)18-6-2-15(21)3-7-18)20(27)22-16-4-8-17(9-5-16)25-10-12-28-13-11-25/h2-9H,10-13H2,1H3,(H,22,27)
InChIKeyIPNCYTIKCIAJRN-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.80
Rot. Bonds4

About 1-(4-fluorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)triazole-4-carboxamide

1-(4-fluorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)triazole-4-carboxamide (PubChem CID 16648927) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)triazole-4-carboxamide
PubChem CID16648927
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name1-(4-fluorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C20H20FN5O2/c1-14-19(23-24-26(14)18-6-2-15(21)3-7-18)20(27)22-16-4-8-17(9-5-16)25-10-12-28-13-11-25/h2-9H,10-13H2,1H3,(H,22,27)
InChIKeyIPNCYTIKCIAJRN-UHFFFAOYSA-N
XLogP2.80
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)triazole-4-carboxamide (CID 16648927) is 1-(4-fluorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)triazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)nnn1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)triazole-4-carboxamide?
The InChIKey is IPNCYTIKCIAJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2/c1-14-19(23-24-26(14)18-6-2-15(21)3-7-18)20(27)22-16-4-8-17(9-5-16)25-10-12-28-13-11-25/h2-9H,10-13H2,1H3,(H,22,27).
What are the key properties of 1-(4-fluorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)triazole-4-carboxamide?
1-(4-fluorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)triazole-4-carboxamide has a molecular weight of 381.41 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 16648927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).