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

C22H18FN5O2 — CID 2242700

IUPAC(4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
SMILESCOc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H18FN5O2/c1-30-19-10-4-15(5-11-19)13-25-22-26-20(17-3-2-12-24-14-17)27-28(22)21(29)16-6-8-18(23)9-7-16/h2-12,14H,13H2,1H3,(H,25,26,27)
InChIKeyXHPGNFPIQYIAQC-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.79
Rot. Bonds6

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

(4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone (PubChem CID 2242700) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is (4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
PubChem CID2242700
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name(4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
SMILESCOc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H18FN5O2/c1-30-19-10-4-15(5-11-19)13-25-22-26-20(17-3-2-12-24-14-17)27-28(22)21(29)16-6-8-18(23)9-7-16/h2-12,14H,13H2,1H3,(H,25,26,27)
InChIKeyXHPGNFPIQYIAQC-UHFFFAOYSA-N
XLogP3.79
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone (CID 2242700) is (4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone is COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone?
The InChIKey is XHPGNFPIQYIAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2/c1-30-19-10-4-15(5-11-19)13-25-22-26-20(17-3-2-12-24-14-17)27-28(22)21(29)16-6-8-18(23)9-7-16/h2-12,14H,13H2,1H3,(H,25,26,27).
What are the key properties of (4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone?
(4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone has a molecular weight of 403.42 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 2242700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).