5-[(4-fluorophenyl)methylamino]-N-phenyl-3-pyridin-3-yl-1,2,4-triazole-1-carboxamide

C21H17FN6O — CID 142770533

IUPAC5-[(4-fluorophenyl)methylamino]-N-phenyl-3-pyridin-3-yl-1,2,4-triazole-1-carboxamide
SMILESO=C(Nc1ccccc1)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C21H17FN6O/c22-17-10-8-15(9-11-17)13-24-20-26-19(16-5-4-12-23-14-16)27-28(20)21(29)25-18-6-2-1-3-7-18/h1-12,14H,13H2,(H,25,29)(H,24,26,27)
InChIKeyYOFHYNQWSIEIMW-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.17
Rot. Bonds5

About 5-[(4-fluorophenyl)methylamino]-N-phenyl-3-pyridin-3-yl-1,2,4-triazole-1-carboxamide

5-[(4-fluorophenyl)methylamino]-N-phenyl-3-pyridin-3-yl-1,2,4-triazole-1-carboxamide (PubChem CID 142770533) has the molecular formula C21H17FN6O and a molecular weight of 388.41 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylamino]-N-phenyl-3-pyridin-3-yl-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylamino]-N-phenyl-3-pyridin-3-yl-1,2,4-triazole-1-carboxamide
PubChem CID142770533
Molecular FormulaC21H17FN6O
Molecular Weight388.41 g/mol
Exact Mass388.14
IUPAC Name5-[(4-fluorophenyl)methylamino]-N-phenyl-3-pyridin-3-yl-1,2,4-triazole-1-carboxamide
SMILESO=C(Nc1ccccc1)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C21H17FN6O/c22-17-10-8-15(9-11-17)13-24-20-26-19(16-5-4-12-23-14-16)27-28(20)21(29)25-18-6-2-1-3-7-18/h1-12,14H,13H2,(H,25,29)(H,24,26,27)
InChIKeyYOFHYNQWSIEIMW-UHFFFAOYSA-N
XLogP4.17
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3432212
(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
CID 2979853
1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]but-3-en-1-one
CID 163484530
2-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-1-phenylethanone
CID 53492673
1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-(imino-λ3-iodanyl)ethanone
CID 144712616
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3922831
2-(4-chlorophenoxy)-1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
CID 3504038
1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
CID 22332243
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 3896976
[5-[(4-chlorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-cyclopropylmethanone
CID 6501108
2-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine
CID 3652908
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone
CID 3296582

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylamino]-N-phenyl-3-pyridin-3-yl-1,2,4-triazole-1-carboxamide?
The IUPAC name of 5-[(4-fluorophenyl)methylamino]-N-phenyl-3-pyridin-3-yl-1,2,4-triazole-1-carboxamide (CID 142770533) is 5-[(4-fluorophenyl)methylamino]-N-phenyl-3-pyridin-3-yl-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 5-[(4-fluorophenyl)methylamino]-N-phenyl-3-pyridin-3-yl-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 5-[(4-fluorophenyl)methylamino]-N-phenyl-3-pyridin-3-yl-1,2,4-triazole-1-carboxamide is O=C(Nc1ccccc1)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methylamino]-N-phenyl-3-pyridin-3-yl-1,2,4-triazole-1-carboxamide?
The InChIKey is YOFHYNQWSIEIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O/c22-17-10-8-15(9-11-17)13-24-20-26-19(16-5-4-12-23-14-16)27-28(20)21(29)25-18-6-2-1-3-7-18/h1-12,14H,13H2,(H,25,29)(H,24,26,27).
What are the key properties of 5-[(4-fluorophenyl)methylamino]-N-phenyl-3-pyridin-3-yl-1,2,4-triazole-1-carboxamide?
5-[(4-fluorophenyl)methylamino]-N-phenyl-3-pyridin-3-yl-1,2,4-triazole-1-carboxamide has a molecular weight of 388.41 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylamino]-N-phenyl-3-pyridin-3-yl-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 142770533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).