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

C21H16FN5O2 — CID 133081424

IUPACphenyl 5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazole-1-carboxylate
SMILESO=C(Oc1ccccc1)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C21H16FN5O2/c22-17-10-8-15(9-11-17)13-24-20-25-19(16-5-4-12-23-14-16)26-27(20)21(28)29-18-6-2-1-3-7-18/h1-12,14H,13H2,(H,24,25,26)
InChIKeyDBYUARKMKHIEDM-UHFFFAOYSA-N
MW389.39 g/mol
LogP4.14
Rot. Bonds5

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

phenyl 5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazole-1-carboxylate (PubChem CID 133081424) has the molecular formula C21H16FN5O2 and a molecular weight of 389.39 g/mol. Its IUPAC name is phenyl 5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazole-1-carboxylate.

Molecular Properties

Compound Namephenyl 5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazole-1-carboxylate
PubChem CID133081424
Molecular FormulaC21H16FN5O2
Molecular Weight389.39 g/mol
Exact Mass389.13
IUPAC Namephenyl 5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazole-1-carboxylate
SMILESO=C(Oc1ccccc1)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C21H16FN5O2/c22-17-10-8-15(9-11-17)13-24-20-25-19(16-5-4-12-23-14-16)26-27(20)21(28)29-18-6-2-1-3-7-18/h1-12,14H,13H2,(H,24,25,26)
InChIKeyDBYUARKMKHIEDM-UHFFFAOYSA-N
XLogP4.14
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of phenyl 5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazole-1-carboxylate?
The IUPAC name of phenyl 5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazole-1-carboxylate (CID 133081424) is phenyl 5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazole-1-carboxylate.
What is the SMILES notation for phenyl 5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazole-1-carboxylate?
The canonical SMILES for phenyl 5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazole-1-carboxylate is O=C(Oc1ccccc1)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1.
What is the InChIKey of phenyl 5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazole-1-carboxylate?
The InChIKey is DBYUARKMKHIEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2/c22-17-10-8-15(9-11-17)13-24-20-25-19(16-5-4-12-23-14-16)26-27(20)21(28)29-18-6-2-1-3-7-18/h1-12,14H,13H2,(H,24,25,26).
What are the key properties of phenyl 5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazole-1-carboxylate?
phenyl 5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazole-1-carboxylate has a molecular weight of 389.39 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazole-1-carboxylate is sourced from PubChem (CID 133081424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).