N-butyl-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide

C18H18FN5O — CID 53036920

IUPACN-butyl-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide
SMILESCCCCNC(=O)c1nnn(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C18H18FN5O/c1-2-3-10-21-18(25)16-17(13-8-11-20-12-9-13)24(23-22-16)15-6-4-14(19)5-7-15/h4-9,11-12H,2-3,10H2,1H3,(H,21,25)
InChIKeyOPMUGFCGLCEVNH-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.00
Rot. Bonds6

About N-butyl-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide

N-butyl-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide (PubChem CID 53036920) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is N-butyl-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide
PubChem CID53036920
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC NameN-butyl-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide
SMILESCCCCNC(=O)c1nnn(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C18H18FN5O/c1-2-3-10-21-18(25)16-17(13-8-11-20-12-9-13)24(23-22-16)15-6-4-14(19)5-7-15/h4-9,11-12H,2-3,10H2,1H3,(H,21,25)
InChIKeyOPMUGFCGLCEVNH-UHFFFAOYSA-N
XLogP3.00
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-5-pyridin-4-yl-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
CID 53123571
N-[(4-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 122172046
N-[(2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53123572
N-benzyl-1-(4-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53123710
1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yl-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
CID 53123737
N-[(2,4-difluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53123691
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-phenyl-5-pyridin-4-yltriazole-4-carboxamide
CID 53123513
1-(3,4-dimethylphenyl)-N-[(4-methylphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 45498528
1-(4-chlorophenyl)-N-(3-ethoxypropyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125132
1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 53123619
N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 55598581
1-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
CID 53125231

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide?
The IUPAC name of N-butyl-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide (CID 53036920) is N-butyl-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-butyl-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-butyl-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide is CCCCNC(=O)c1nnn(-c2ccc(F)cc2)c1-c1ccncc1.
What is the InChIKey of N-butyl-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide?
The InChIKey is OPMUGFCGLCEVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-2-3-10-21-18(25)16-17(13-8-11-20-12-9-13)24(23-22-16)15-6-4-14(19)5-7-15/h4-9,11-12H,2-3,10H2,1H3,(H,21,25).
What are the key properties of N-butyl-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide?
N-butyl-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide has a molecular weight of 339.37 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 53036920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).