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

C13H16N4O3 — CID 1485773

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCOc1ccc(CNC(=O)Cn2cncn2)cc1OC
InChIInChI=1S/C13H16N4O3/c1-19-11-4-3-10(5-12(11)20-2)6-15-13(18)7-17-9-14-8-16-17/h3-5,8-9H,6-7H2,1-2H3,(H,15,18)
InChIKeyLQYKUMZVIPFTIC-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.61
Rot. Bonds6

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

N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 1485773) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID1485773
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCOc1ccc(CNC(=O)Cn2cncn2)cc1OC
InChIInChI=1S/C13H16N4O3/c1-19-11-4-3-10(5-12(11)20-2)6-15-13(18)7-17-9-14-8-16-17/h3-5,8-9H,6-7H2,1-2H3,(H,15,18)
InChIKeyLQYKUMZVIPFTIC-UHFFFAOYSA-N
XLogP0.61
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide (CID 1485773) is N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide is COc1ccc(CNC(=O)Cn2cncn2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is LQYKUMZVIPFTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-19-11-4-3-10(5-12(11)20-2)6-15-13(18)7-17-9-14-8-16-17/h3-5,8-9H,6-7H2,1-2H3,(H,15,18).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 276.30 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 1485773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).