3-(imidazol-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one

C14H15N5O2 — CID 50956526

IUPAC3-(imidazol-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cn2c(Cn3ccnc3)n[nH]c2=O)cc1
InChIInChI=1S/C14H15N5O2/c1-21-12-4-2-11(3-5-12)8-19-13(16-17-14(19)20)9-18-7-6-15-10-18/h2-7,10H,8-9H2,1H3,(H,17,20)
InChIKeySSJNEHIQZIDKMR-UHFFFAOYSA-N
MW285.31 g/mol
LogP0.87
Rot. Bonds5

About 3-(imidazol-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one

3-(imidazol-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 50956526) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID50956526
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name3-(imidazol-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cn2c(Cn3ccnc3)n[nH]c2=O)cc1
InChIInChI=1S/C14H15N5O2/c1-21-12-4-2-11(3-5-12)8-19-13(16-17-14(19)20)9-18-7-6-15-10-18/h2-7,10H,8-9H2,1H3,(H,17,20)
InChIKeySSJNEHIQZIDKMR-UHFFFAOYSA-N
XLogP0.87
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(4-fluorophenyl)ethyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one
CID 50971270
4-[(2,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one
CID 50952916
4-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-5-one
CID 50980637
N'-[4-(imidazol-1-ylmethyl)benzoyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 78876010
2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid
CID 12870444
4-(imidazol-1-ylmethyl)-N-[3-(4-methoxyphenyl)propyl]benzamide
CID 46773577
4-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 90979962
4-(imidazol-1-ylmethyl)-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide
CID 94025005
N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-4-methoxyaniline
CID 20956347
4-(imidazol-1-ylmethyl)-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 46776651
4-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-oxazole
CID 47281616
4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 61069437

Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(imidazol-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one (CID 50956526) is 3-(imidazol-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one is COc1ccc(Cn2c(Cn3ccnc3)n[nH]c2=O)cc1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is SSJNEHIQZIDKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-21-12-4-2-11(3-5-12)8-19-13(16-17-14(19)20)9-18-7-6-15-10-18/h2-7,10H,8-9H2,1H3,(H,17,20).
What are the key properties of 3-(imidazol-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
3-(imidazol-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 285.31 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50956526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).