N-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]acetamide

C11H12N4O — CID 59942874

IUPACN-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]acetamide
SMILESCC(=O)Nc1cccc(Cc2ncn[nH]2)c1
InChIInChI=1S/C11H12N4O/c1-8(16)14-10-4-2-3-9(5-10)6-11-12-7-13-15-11/h2-5,7H,6H2,1H3,(H,14,16)(H,12,13,15)
InChIKeySTBDOURBGXWAED-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.35
Rot. Bonds3

About N-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]acetamide

N-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]acetamide (PubChem CID 59942874) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is N-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]acetamide
PubChem CID59942874
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC NameN-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]acetamide
SMILESCC(=O)Nc1cccc(Cc2ncn[nH]2)c1
InChIInChI=1S/C11H12N4O/c1-8(16)14-10-4-2-3-9(5-10)6-11-12-7-13-15-11/h2-5,7H,6H2,1H3,(H,14,16)(H,12,13,15)
InChIKeySTBDOURBGXWAED-UHFFFAOYSA-N
XLogP1.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[1-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]phenyl]acetamide
CID 54884735
1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 61345461
N-[3-(sulfanylmethyl)phenyl]acetamide
CID 17308
N-[3-(aminomethyl)phenyl]acetamide;hydrochloride
CID 2760945
1-[3-[1-(methylamino)ethyl]phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64523966
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 110915530
N-[3-(ethylaminomethyl)phenyl]acetamide
CID 43601248
N-[3-[(2-oxo-1,3-dihydroindol-5-yl)methyl]phenyl]acetamide
CID 170984996
N-[4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)phenyl]acetamide
CID 60983716
N-(3-methylphenyl)acetamide
CID 10843
N-[3-(benzenesulfinylmethyl)phenyl]acetamide
CID 166180703
N-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 712248

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]acetamide?
The IUPAC name of N-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]acetamide (CID 59942874) is N-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]acetamide.
What is the SMILES notation for N-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]acetamide?
The canonical SMILES for N-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]acetamide is CC(=O)Nc1cccc(Cc2ncn[nH]2)c1.
What is the InChIKey of N-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]acetamide?
The InChIKey is STBDOURBGXWAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c1-8(16)14-10-4-2-3-9(5-10)6-11-12-7-13-15-11/h2-5,7H,6H2,1H3,(H,14,16)(H,12,13,15).
What are the key properties of N-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]acetamide?
N-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]acetamide has a molecular weight of 216.24 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 59942874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).