1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-(4-methoxyphenyl)ethanone

C16H15N5O2 — CID 970094

IUPAC1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)n2nc(-c3cccnc3)nc2N)cc1
InChIInChI=1S/C16H15N5O2/c1-23-13-6-4-11(5-7-13)9-14(22)21-16(17)19-15(20-21)12-3-2-8-18-10-12/h2-8,10H,9H2,1H3,(H2,17,19,20)
InChIKeyGTLWZDWHNMMHMP-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.81
Rot. Bonds4

About 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-(4-methoxyphenyl)ethanone

1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-(4-methoxyphenyl)ethanone (PubChem CID 970094) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-(4-methoxyphenyl)ethanone
PubChem CID970094
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)n2nc(-c3cccnc3)nc2N)cc1
InChIInChI=1S/C16H15N5O2/c1-23-13-6-4-11(5-7-13)9-14(22)21-16(17)19-15(20-21)12-3-2-8-18-10-12/h2-8,10H,9H2,1H3,(H2,17,19,20)
InChIKeyGTLWZDWHNMMHMP-UHFFFAOYSA-N
XLogP1.81
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[(4-Methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
CID 4313559
(5-Amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(2-methoxyphenyl)methanone
CID 971668
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer
CID 1151711
N-[6-(3,5-dimethylpyrazol-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]-2-(4-methoxyphenyl)acetamide
CID 44454940
N-[4-(4-methoxyphenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide
CID 46206810
4-[5-[(4-Methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]pyridine
CID 806077
4-[5-(2-Methoxybenzyl)-1,2,4-oxadiazol-3-yl]pyridine
CID 848354
1H-1,2,4-Triazol-5-amine, 1-(3,4-dimethoxybenzoyl)-3-(3-pyridinyl)-
CID 970336
4-(6,7-Dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-1-[2-(4-methoxy-phenyl)-2-oxo-ethyl]-pyridinium
CID 12005512
N-benzyl-1-(2-methoxybenzoyl)-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine
CID 2983598
N-(4-methoxybenzyl)-1-(3-methylbutanoyl)-3-pyridin-3-yl-1H-1,2,4-triazol-5-amine
CID 3360319
1-[5-[(4-Methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one
CID 4007214

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-(4-methoxyphenyl)ethanone (CID 970094) is 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)n2nc(-c3cccnc3)nc2N)cc1.
What is the InChIKey of 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-(4-methoxyphenyl)ethanone?
The InChIKey is GTLWZDWHNMMHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-23-13-6-4-11(5-7-13)9-14(22)21-16(17)19-15(20-21)12-3-2-8-18-10-12/h2-8,10H,9H2,1H3,(H2,17,19,20).
What are the key properties of 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-(4-methoxyphenyl)ethanone?
1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-(4-methoxyphenyl)ethanone has a molecular weight of 309.33 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 970094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).