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

C17H17N5O2 — CID 4313559

IUPAC1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
SMILESCOc1ccc(CNc2nc(-c3cccnc3)nn2C(C)=O)cc1
InChIInChI=1S/C17H17N5O2/c1-12(23)22-17(19-10-13-5-7-15(24-2)8-6-13)20-16(21-22)14-4-3-9-18-11-14/h3-9,11H,10H2,1-2H3,(H,19,20,21)
InChIKeyLHUKOASZSVQWLA-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.62
Rot. Bonds5

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

1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone (PubChem CID 4313559) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
PubChem CID4313559
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
SMILESCOc1ccc(CNc2nc(-c3cccnc3)nn2C(C)=O)cc1
InChIInChI=1S/C17H17N5O2/c1-12(23)22-17(19-10-13-5-7-15(24-2)8-6-13)20-16(21-22)14-4-3-9-18-11-14/h3-9,11H,10H2,1-2H3,(H,19,20,21)
InChIKeyLHUKOASZSVQWLA-UHFFFAOYSA-N
XLogP2.62
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone (CID 4313559) is 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone is COc1ccc(CNc2nc(-c3cccnc3)nn2C(C)=O)cc1.
What is the InChIKey of 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone?
The InChIKey is LHUKOASZSVQWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-12(23)22-17(19-10-13-5-7-15(24-2)8-6-13)20-16(21-22)14-4-3-9-18-11-14/h3-9,11H,10H2,1-2H3,(H,19,20,21).
What are the key properties of 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone?
1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone has a molecular weight of 323.36 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 4313559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).