N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]but-2-ynamide

C19H15ClFN5O — CID 130429217

IUPACN-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1cccc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)c1
InChIInChI=1S/C19H15ClFN5O/c1-2-5-17(27)23-13-7-3-6-12(10-13)18-24-19(26-25-18)22-11-14-15(20)8-4-9-16(14)21/h3-4,6-10H,11H2,1H3,(H,23,27)(H2,22,24,25,26)
InChIKeyFOPXIFSZOYXVHS-UHFFFAOYSA-N
MW383.81 g/mol
LogP3.84
Rot. Bonds5

About N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]but-2-ynamide

N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]but-2-ynamide (PubChem CID 130429217) has the molecular formula C19H15ClFN5O and a molecular weight of 383.81 g/mol. Its IUPAC name is N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]but-2-ynamide.

Molecular Properties

Compound NameN-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]but-2-ynamide
PubChem CID130429217
Molecular FormulaC19H15ClFN5O
Molecular Weight383.81 g/mol
Exact Mass383.09
IUPAC NameN-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1cccc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)c1
InChIInChI=1S/C19H15ClFN5O/c1-2-5-17(27)23-13-7-3-6-12(10-13)18-24-19(26-25-18)22-11-14-15(20)8-4-9-16(14)21/h3-4,6-10H,11H2,1H3,(H,23,27)(H2,22,24,25,26)
InChIKeyFOPXIFSZOYXVHS-UHFFFAOYSA-N
XLogP3.84
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]but-2-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl] acetate
CID 130429241
5-(3-amino-4-methoxyphenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine
CID 130429224
2-(2-chloro-6-fluorophenyl)-N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 9246817
5-(3-aminophenyl)-N-[(2-chloro-6-methylphenyl)methyl]-1H-1,2,4-triazol-3-amine
CID 130429151
N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-amine
CID 137177816
5-(1H-benzimidazol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine
CID 137177813
N-[2-chloro-4-[(2-chloro-6-fluorophenyl)methylamino]phenyl]acetamide
CID 43690236
N-(3-fluorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)amino]acetamide
CID 10041196
3-[(2-chloro-6-fluorophenyl)methylamino]phenol
CID 28722844
2-chloro-6-fluoro-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide
CID 17165094
N-[(2-chloro-6-fluorophenyl)methyl]-3-fluoro-5-methylaniline
CID 79054634
N-[(2-chloro-6-fluorophenyl)methyl]naphthalen-2-amine
CID 43229432

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]but-2-ynamide?
The IUPAC name of N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]but-2-ynamide (CID 130429217) is N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]but-2-ynamide.
What is the SMILES notation for N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]but-2-ynamide?
The canonical SMILES for N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]but-2-ynamide is CC#CC(=O)Nc1cccc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)c1.
What is the InChIKey of N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]but-2-ynamide?
The InChIKey is FOPXIFSZOYXVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5O/c1-2-5-17(27)23-13-7-3-6-12(10-13)18-24-19(26-25-18)22-11-14-15(20)8-4-9-16(14)21/h3-4,6-10H,11H2,1H3,(H,23,27)(H2,22,24,25,26).
What are the key properties of N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]but-2-ynamide?
N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]but-2-ynamide has a molecular weight of 383.81 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]but-2-ynamide is sourced from PubChem (CID 130429217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).