(4-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone

C21H15ClFN5O — CID 3923180

IUPAC(4-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C21H15ClFN5O/c22-17-7-5-15(6-8-17)20(29)28-21(25-12-14-3-9-18(23)10-4-14)26-19(27-28)16-2-1-11-24-13-16/h1-11,13H,12H2,(H,25,26,27)
InChIKeyASKCIRCWFQWVKI-UHFFFAOYSA-N
MW407.84 g/mol
LogP4.43
Rot. Bonds5

About (4-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone

(4-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone (PubChem CID 3923180) has the molecular formula C21H15ClFN5O and a molecular weight of 407.84 g/mol. Its IUPAC name is (4-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
PubChem CID3923180
Molecular FormulaC21H15ClFN5O
Molecular Weight407.84 g/mol
Exact Mass407.09
IUPAC Name(4-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C21H15ClFN5O/c22-17-7-5-15(6-8-17)20(29)28-21(25-12-14-3-9-18(23)10-4-14)26-19(27-28)16-2-1-11-24-13-16/h1-11,13H,12H2,(H,25,26,27)
InChIKeyASKCIRCWFQWVKI-UHFFFAOYSA-N
XLogP4.43
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.84
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone (CID 3923180) is (4-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone is O=C(c1ccc(Cl)cc1)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1.
What is the InChIKey of (4-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone?
The InChIKey is ASKCIRCWFQWVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5O/c22-17-7-5-15(6-8-17)20(29)28-21(25-12-14-3-9-18(23)10-4-14)26-19(27-28)16-2-1-11-24-13-16/h1-11,13H,12H2,(H,25,26,27).
What are the key properties of (4-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone?
(4-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone has a molecular weight of 407.84 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 3923180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).