N-[(3-chloro-4-fluorophenyl)methyl]-1-phenyl-5-pyridin-2-yltriazole-4-carboxamide

C21H15ClFN5O — CID 71793897

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-1-phenyl-5-pyridin-2-yltriazole-4-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1nnn(-c2ccccc2)c1-c1ccccn1
InChIInChI=1S/C21H15ClFN5O/c22-16-12-14(9-10-17(16)23)13-25-21(29)19-20(18-8-4-5-11-24-18)28(27-26-19)15-6-2-1-3-7-15/h1-12H,13H2,(H,25,29)
InChIKeyLRUPMJCZLAWIDU-UHFFFAOYSA-N
MW407.84 g/mol
LogP4.05
Rot. Bonds5

About N-[(3-chloro-4-fluorophenyl)methyl]-1-phenyl-5-pyridin-2-yltriazole-4-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-1-phenyl-5-pyridin-2-yltriazole-4-carboxamide (PubChem CID 71793897) has the molecular formula C21H15ClFN5O and a molecular weight of 407.84 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-1-phenyl-5-pyridin-2-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-1-phenyl-5-pyridin-2-yltriazole-4-carboxamide
PubChem CID71793897
Molecular FormulaC21H15ClFN5O
Molecular Weight407.84 g/mol
Exact Mass407.09
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-1-phenyl-5-pyridin-2-yltriazole-4-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1nnn(-c2ccccc2)c1-c1ccccn1
InChIInChI=1S/C21H15ClFN5O/c22-16-12-14(9-10-17(16)23)13-25-21(29)19-20(18-8-4-5-11-24-18)28(27-26-19)15-6-2-1-3-7-15/h1-12H,13H2,(H,25,29)
InChIKeyLRUPMJCZLAWIDU-UHFFFAOYSA-N
XLogP4.05
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.84
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-phenyl-5-pyridin-2-yltriazole-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-phenyl-5-pyridin-2-yltriazole-4-carboxamide (CID 71793897) is N-[(3-chloro-4-fluorophenyl)methyl]-1-phenyl-5-pyridin-2-yltriazole-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-1-phenyl-5-pyridin-2-yltriazole-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-1-phenyl-5-pyridin-2-yltriazole-4-carboxamide is O=C(NCc1ccc(F)c(Cl)c1)c1nnn(-c2ccccc2)c1-c1ccccn1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-1-phenyl-5-pyridin-2-yltriazole-4-carboxamide?
The InChIKey is LRUPMJCZLAWIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5O/c22-16-12-14(9-10-17(16)23)13-25-21(29)19-20(18-8-4-5-11-24-18)28(27-26-19)15-6-2-1-3-7-15/h1-12H,13H2,(H,25,29).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-1-phenyl-5-pyridin-2-yltriazole-4-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-1-phenyl-5-pyridin-2-yltriazole-4-carboxamide has a molecular weight of 407.84 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-1-phenyl-5-pyridin-2-yltriazole-4-carboxamide is sourced from PubChem (CID 71793897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).