N-[[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]acetamide

C13H16N4O2 — CID 72869382

IUPACN-[[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCOc1cccc(Cn2ncnc2CNC(C)=O)c1
InChIInChI=1S/C13H16N4O2/c1-10(18)14-7-13-15-9-16-17(13)8-11-4-3-5-12(6-11)19-2/h3-6,9H,7-8H2,1-2H3,(H,14,18)
InChIKeyDJZVZEKPGMFAAZ-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.97
Rot. Bonds5

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

N-[[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]acetamide (PubChem CID 72869382) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-[[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]acetamide
PubChem CID72869382
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-[[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCOc1cccc(Cn2ncnc2CNC(C)=O)c1
InChIInChI=1S/C13H16N4O2/c1-10(18)14-7-13-15-9-16-17(13)8-11-4-3-5-12(6-11)19-2/h3-6,9H,7-8H2,1-2H3,(H,14,18)
InChIKeyDJZVZEKPGMFAAZ-UHFFFAOYSA-N
XLogP0.97
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]acetamide?
The IUPAC name of N-[[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]acetamide (CID 72869382) is N-[[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]acetamide?
The canonical SMILES for N-[[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]acetamide is COc1cccc(Cn2ncnc2CNC(C)=O)c1.
What is the InChIKey of N-[[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]acetamide?
The InChIKey is DJZVZEKPGMFAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-10(18)14-7-13-15-9-16-17(13)8-11-4-3-5-12(6-11)19-2/h3-6,9H,7-8H2,1-2H3,(H,14,18).
What are the key properties of N-[[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]acetamide?
N-[[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]acetamide has a molecular weight of 260.30 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]acetamide is sourced from PubChem (CID 72869382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).