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

C21H15ClFN5O — CID 2979853

IUPAC(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
SMILESO=C(c1ccccc1Cl)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C21H15ClFN5O/c22-18-6-2-1-5-17(18)20(29)28-21(25-12-14-7-9-16(23)10-8-14)26-19(27-28)15-4-3-11-24-13-15/h1-11,13H,12H2,(H,25,26,27)
InChIKeyLYJBHPWRZDLBIX-UHFFFAOYSA-N
MW407.84 g/mol
LogP4.43
Rot. Bonds5

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

(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone (PubChem CID 2979853) has the molecular formula C21H15ClFN5O and a molecular weight of 407.84 g/mol. Its IUPAC name is (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
PubChem CID2979853
Molecular FormulaC21H15ClFN5O
Molecular Weight407.84 g/mol
Exact Mass407.09
IUPAC Name(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
SMILESO=C(c1ccccc1Cl)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C21H15ClFN5O/c22-18-6-2-1-5-17(18)20(29)28-21(25-12-14-7-9-16(23)10-8-14)26-19(27-28)15-4-3-11-24-13-15/h1-11,13H,12H2,(H,25,26,27)
InChIKeyLYJBHPWRZDLBIX-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 (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone (CID 2979853) is (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone is O=C(c1ccccc1Cl)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1.
What is the InChIKey of (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone?
The InChIKey is LYJBHPWRZDLBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5O/c22-18-6-2-1-5-17(18)20(29)28-21(25-12-14-7-9-16(23)10-8-14)26-19(27-28)15-4-3-11-24-13-15/h1-11,13H,12H2,(H,25,26,27).
What are the key properties of (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone?
(2-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 (2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 2979853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).