2-[1-[(4-methoxyphenyl)methyl]-5-(oxan-3-ylmethyl)-1,2,4-triazol-3-yl]acetamide

C18H24N4O3 — CID 131928681

IUPAC2-[1-[(4-methoxyphenyl)methyl]-5-(oxan-3-ylmethyl)-1,2,4-triazol-3-yl]acetamide
SMILESCOc1ccc(Cn2nc(CC(N)=O)nc2CC2CCCOC2)cc1
InChIInChI=1S/C18H24N4O3/c1-24-15-6-4-13(5-7-15)11-22-18(9-14-3-2-8-25-12-14)20-17(21-22)10-16(19)23/h4-7,14H,2-3,8-12H2,1H3,(H2,19,23)
InChIKeyJQAIHKXBIRSIOF-UHFFFAOYSA-N
MW344.41 g/mol
LogP1.33
Rot. Bonds7

About 2-[1-[(4-methoxyphenyl)methyl]-5-(oxan-3-ylmethyl)-1,2,4-triazol-3-yl]acetamide

2-[1-[(4-methoxyphenyl)methyl]-5-(oxan-3-ylmethyl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 131928681) has the molecular formula C18H24N4O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-[1-[(4-methoxyphenyl)methyl]-5-(oxan-3-ylmethyl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-[(4-methoxyphenyl)methyl]-5-(oxan-3-ylmethyl)-1,2,4-triazol-3-yl]acetamide
PubChem CID131928681
Molecular FormulaC18H24N4O3
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC Name2-[1-[(4-methoxyphenyl)methyl]-5-(oxan-3-ylmethyl)-1,2,4-triazol-3-yl]acetamide
SMILESCOc1ccc(Cn2nc(CC(N)=O)nc2CC2CCCOC2)cc1
InChIInChI=1S/C18H24N4O3/c1-24-15-6-4-13(5-7-15)11-22-18(9-14-3-2-8-25-12-14)20-17(21-22)10-16(19)23/h4-7,14H,2-3,8-12H2,1H3,(H2,19,23)
InChIKeyJQAIHKXBIRSIOF-UHFFFAOYSA-N
XLogP1.33
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[[(3S)-oxolan-3-yl]methyl]-1-propyl-1,2,4-triazol-3-yl]acetamide
CID 97455270
2-[1-[(4-chlorophenyl)methyl]-5-[[(2S)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]acetamide
CID 97454003
6-methoxy-3-(oxan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117138014
2-[1-(3-chlorophenyl)-5-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]acetamide
CID 74230318
1-[(4-methoxyphenyl)methyl]-4-[2-[(3R)-oxan-3-yl]acetyl]piperazin-2-one
CID 126447577
3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-N-[(3R)-oxan-3-yl]-1,2-oxazole-5-carboxamide
CID 92595796
2-[4-(oxan-3-ylmethylamino)phenyl]acetamide
CID 63739848
2-[1-cyclohexyl-5-[1-(4-methoxyphenyl)cyclopropyl]-1,2,4-triazol-3-yl]acetamide
CID 72939759
N-[(4-methoxyphenyl)methyl]oxane-3-carboxamide
CID 110851625
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 3298248
1-(4-methoxyphenyl)-2-[methyl(oxan-3-ylmethyl)amino]ethanone
CID 63712788
methyl 2-(oxan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate
CID 117134728

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]-5-(oxan-3-ylmethyl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]-5-(oxan-3-ylmethyl)-1,2,4-triazol-3-yl]acetamide (CID 131928681) is 2-[1-[(4-methoxyphenyl)methyl]-5-(oxan-3-ylmethyl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[1-[(4-methoxyphenyl)methyl]-5-(oxan-3-ylmethyl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[1-[(4-methoxyphenyl)methyl]-5-(oxan-3-ylmethyl)-1,2,4-triazol-3-yl]acetamide is COc1ccc(Cn2nc(CC(N)=O)nc2CC2CCCOC2)cc1.
What is the InChIKey of 2-[1-[(4-methoxyphenyl)methyl]-5-(oxan-3-ylmethyl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is JQAIHKXBIRSIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-24-15-6-4-13(5-7-15)11-22-18(9-14-3-2-8-25-12-14)20-17(21-22)10-16(19)23/h4-7,14H,2-3,8-12H2,1H3,(H2,19,23).
What are the key properties of 2-[1-[(4-methoxyphenyl)methyl]-5-(oxan-3-ylmethyl)-1,2,4-triazol-3-yl]acetamide?
2-[1-[(4-methoxyphenyl)methyl]-5-(oxan-3-ylmethyl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 344.41 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methoxyphenyl)methyl]-5-(oxan-3-ylmethyl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 131928681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).