1-(4-fluorophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C25H24FN5O2S — CID 42122122

IUPAC1-(4-fluorophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C25H24FN5O2S/c1-29(17-18-4-8-20(9-5-18)30-12-14-33-15-13-30)25(32)23-27-24(22-3-2-16-34-22)31(28-23)21-10-6-19(26)7-11-21/h2-11,16H,12-15,17H2,1H3
InChIKeyPPHQDLZUBXGNGA-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.24
Rot. Bonds6

About 1-(4-fluorophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

1-(4-fluorophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 42122122) has the molecular formula C25H24FN5O2S and a molecular weight of 477.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID42122122
Molecular FormulaC25H24FN5O2S
Molecular Weight477.57 g/mol
Exact Mass477.16
IUPAC Name1-(4-fluorophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C25H24FN5O2S/c1-29(17-18-4-8-20(9-5-18)30-12-14-33-15-13-30)25(32)23-27-24(22-3-2-16-34-22)31(28-23)21-10-6-19(26)7-11-21/h2-11,16H,12-15,17H2,1H3
InChIKeyPPHQDLZUBXGNGA-UHFFFAOYSA-N
XLogP4.24
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(1-benzylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 42122986
N-ethyl-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 22830523
1-(4-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55897083
N-cyclopentyl-N-cyclopropyl-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 166198046
N-ethyl-1-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 30949855
1-(3-fluorophenyl)-N-methyl-N-(pyridin-3-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 86917157
[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(5-oxa-8-azaspiro[2.6]nonan-8-yl)methanone
CID 166207797
1-(4-fluorophenyl)-N-methyl-N-(1-pyridin-4-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 60571326
N-[2-(ethylamino)-2-oxoethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18145886
N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269386
4-[[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methyl]benzamide
CID 112826583
3-(4-fluorophenyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]urea
CID 27734751

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 42122122) is 1-(4-fluorophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is PPHQDLZUBXGNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2S/c1-29(17-18-4-8-20(9-5-18)30-12-14-33-15-13-30)25(32)23-27-24(22-3-2-16-34-22)31(28-23)21-10-6-19(26)7-11-21/h2-11,16H,12-15,17H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
1-(4-fluorophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 42122122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).