5-butyl-2-(4-phenylmethoxyphenyl)-4H-1,2,4-triazol-3-one

C19H21N3O2 — CID 135720083

IUPAC5-butyl-2-(4-phenylmethoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCCCCc1nn(-c2ccc(OCc3ccccc3)cc2)c(=O)[nH]1
InChIInChI=1S/C19H21N3O2/c1-2-3-9-18-20-19(23)22(21-18)16-10-12-17(13-11-16)24-14-15-7-5-4-6-8-15/h4-8,10-13H,2-3,9,14H2,1H3,(H,20,21,23)
InChIKeyIXOMTSNYPBWDHJ-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.48
Rot. Bonds7

About 5-butyl-2-(4-phenylmethoxyphenyl)-4H-1,2,4-triazol-3-one

5-butyl-2-(4-phenylmethoxyphenyl)-4H-1,2,4-triazol-3-one (PubChem CID 135720083) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 5-butyl-2-(4-phenylmethoxyphenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-butyl-2-(4-phenylmethoxyphenyl)-4H-1,2,4-triazol-3-one
PubChem CID135720083
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name5-butyl-2-(4-phenylmethoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCCCCc1nn(-c2ccc(OCc3ccccc3)cc2)c(=O)[nH]1
InChIInChI=1S/C19H21N3O2/c1-2-3-9-18-20-19(23)22(21-18)16-10-12-17(13-11-16)24-14-15-7-5-4-6-8-15/h4-8,10-13H,2-3,9,14H2,1H3,(H,20,21,23)
InChIKeyIXOMTSNYPBWDHJ-UHFFFAOYSA-N
XLogP3.48
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-butyl-2-(4-phenylmethoxyphenyl)-4H-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenoxymethylbenzene;tetradecane
CID 175006528
5-(aminomethyl)-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 136999549
5-(2-hydroxyethyl)-2-(4-hydroxyphenyl)-4H-1,2,4-triazol-3-one
CID 136999564
1-phenylmethoxy-4-propoxybenzene
CID 10728874
5-(2-hydroxyethyl)-2-(4-methylphenyl)-4H-1,2,4-triazol-3-one
CID 136999531
1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine
CID 113079245
4-butoxy-3-octoxy-7-phenylmethoxy-1H-quinolin-2-one
CID 139718526
5-(2-aminoethyl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 136999576
4-butyl-2-(4-phenylmethoxyphenyl)-5-(2-pyridin-2-ylethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 58358074
2-butyl-4-hydroxy-1-(3-phenylmethoxyphenyl)-4,6-dihydropyrimidin-5-one
CID 123159516
1-(4-butylphenyl)-3-phenylmethoxypyridin-4-one
CID 67419599
1-methyl-8-(4-phenylmethoxyphenyl)-5-propylpurino[8,9-c][1,2,4]triazole-2,4-dione
CID 27369501

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(4-phenylmethoxyphenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-butyl-2-(4-phenylmethoxyphenyl)-4H-1,2,4-triazol-3-one (CID 135720083) is 5-butyl-2-(4-phenylmethoxyphenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-butyl-2-(4-phenylmethoxyphenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-butyl-2-(4-phenylmethoxyphenyl)-4H-1,2,4-triazol-3-one is CCCCc1nn(-c2ccc(OCc3ccccc3)cc2)c(=O)[nH]1.
What is the InChIKey of 5-butyl-2-(4-phenylmethoxyphenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is IXOMTSNYPBWDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-2-3-9-18-20-19(23)22(21-18)16-10-12-17(13-11-16)24-14-15-7-5-4-6-8-15/h4-8,10-13H,2-3,9,14H2,1H3,(H,20,21,23).
What are the key properties of 5-butyl-2-(4-phenylmethoxyphenyl)-4H-1,2,4-triazol-3-one?
5-butyl-2-(4-phenylmethoxyphenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 323.40 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(4-phenylmethoxyphenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135720083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).