1-[3-[(4-aminotriazol-1-yl)methyl]-4-methoxyphenyl]ethanone

C12H14N4O2 — CID 79543080

IUPAC1-[3-[(4-aminotriazol-1-yl)methyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1Cn1cc(N)nn1
InChIInChI=1S/C12H14N4O2/c1-8(17)9-3-4-11(18-2)10(5-9)6-16-7-12(13)14-15-16/h3-5,7H,6,13H2,1-2H3
InChIKeyYSSGVVKAVLHPLX-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.12
Rot. Bonds4

About 1-[3-[(4-aminotriazol-1-yl)methyl]-4-methoxyphenyl]ethanone

1-[3-[(4-aminotriazol-1-yl)methyl]-4-methoxyphenyl]ethanone (PubChem CID 79543080) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-[3-[(4-aminotriazol-1-yl)methyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(4-aminotriazol-1-yl)methyl]-4-methoxyphenyl]ethanone
PubChem CID79543080
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name1-[3-[(4-aminotriazol-1-yl)methyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1Cn1cc(N)nn1
InChIInChI=1S/C12H14N4O2/c1-8(17)9-3-4-11(18-2)10(5-9)6-16-7-12(13)14-15-16/h3-5,7H,6,13H2,1-2H3
InChIKeyYSSGVVKAVLHPLX-UHFFFAOYSA-N
XLogP1.12
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carboxylic acid
CID 62060234
1-[3-[[4-(1-aminoethyl)triazol-1-yl]methyl]-4-ethoxyphenyl]ethanone
CID 114419932
1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carbaldehyde
CID 66216576
1-[(5-acetyl-2-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79179153
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone
CID 43233068
2-[(5-acetyl-2-methoxyphenyl)methyl-(2-amino-2-oxoethyl)amino]acetamide
CID 62923869
1-[3-[(4-ethylpiperazin-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 43218731
2-[(5-acetyl-2-methoxyphenyl)methyl]-5,6-dichloroisoindole-1,3-dione
CID 2648987
1-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]ethanone
CID 43237144
1-[(5-acetyl-2-methoxyphenyl)methyl]-3-propylimidazol-2-one
CID 80580041

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-aminotriazol-1-yl)methyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(4-aminotriazol-1-yl)methyl]-4-methoxyphenyl]ethanone (CID 79543080) is 1-[3-[(4-aminotriazol-1-yl)methyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(4-aminotriazol-1-yl)methyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(4-aminotriazol-1-yl)methyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1Cn1cc(N)nn1.
What is the InChIKey of 1-[3-[(4-aminotriazol-1-yl)methyl]-4-methoxyphenyl]ethanone?
The InChIKey is YSSGVVKAVLHPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8(17)9-3-4-11(18-2)10(5-9)6-16-7-12(13)14-15-16/h3-5,7H,6,13H2,1-2H3.
What are the key properties of 1-[3-[(4-aminotriazol-1-yl)methyl]-4-methoxyphenyl]ethanone?
1-[3-[(4-aminotriazol-1-yl)methyl]-4-methoxyphenyl]ethanone has a molecular weight of 246.27 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-aminotriazol-1-yl)methyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 79543080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).