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

C22H18FN5O2 — CID 3494351

IUPAC[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)n2nc(-c3cccnc3)nc2NCc2ccc(F)cc2)c1
InChIInChI=1S/C22H18FN5O2/c1-30-19-6-2-4-16(12-19)21(29)28-22(25-13-15-7-9-18(23)10-8-15)26-20(27-28)17-5-3-11-24-14-17/h2-12,14H,13H2,1H3,(H,25,26,27)
InChIKeyZCDQILSVGWQXQB-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.79
Rot. Bonds6

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

[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 3494351) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is [5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
PubChem CID3494351
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)n2nc(-c3cccnc3)nc2NCc2ccc(F)cc2)c1
InChIInChI=1S/C22H18FN5O2/c1-30-19-6-2-4-16(12-19)21(29)28-22(25-13-15-7-9-18(23)10-8-15)26-20(27-28)17-5-3-11-24-14-17/h2-12,14H,13H2,1H3,(H,25,26,27)
InChIKeyZCDQILSVGWQXQB-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 [5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone (CID 3494351) is [5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)n2nc(-c3cccnc3)nc2NCc2ccc(F)cc2)c1.
What is the InChIKey of [5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is ZCDQILSVGWQXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2/c1-30-19-6-2-4-16(12-19)21(29)28-22(25-13-15-7-9-18(23)10-8-15)26-20(27-28)17-5-3-11-24-14-17/h2-12,14H,13H2,1H3,(H,25,26,27).
What are the key properties of [5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone?
[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methoxyphenyl)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 [5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 3494351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).