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

C14H19N3O2 — CID 56713417

IUPAC4-butan-2-yl-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCCC(C)n1c(Cc2ccc(OC)cc2)n[nH]c1=O
InChIInChI=1S/C14H19N3O2/c1-4-10(2)17-13(15-16-14(17)18)9-11-5-7-12(19-3)8-6-11/h5-8,10H,4,9H2,1-3H3,(H,16,18)
InChIKeyYGCRSQGWBPWKFI-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.14
Rot. Bonds5

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

4-butan-2-yl-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 56713417) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-butan-2-yl-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-butan-2-yl-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID56713417
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name4-butan-2-yl-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCCC(C)n1c(Cc2ccc(OC)cc2)n[nH]c1=O
InChIInChI=1S/C14H19N3O2/c1-4-10(2)17-13(15-16-14(17)18)9-11-5-7-12(19-3)8-6-11/h5-8,10H,4,9H2,1-3H3,(H,16,18)
InChIKeyYGCRSQGWBPWKFI-UHFFFAOYSA-N
XLogP2.14
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one
CID 95197412
5-chloro-3-[(4-methoxyphenyl)methyl]-1H-pyridazin-6-one
CID 117106835
4-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 90979962
2-ethyl-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 12034000
2-[(4-methoxyphenyl)methyl]-1-propan-2-ylbenzimidazole
CID 5016671
3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 66243245
3-(imidazol-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
CID 50956526
2-[(4-methoxyphenyl)methyl]-1-(2-methylbutyl)benzimidazole
CID 3344843
4-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-5-one
CID 50980637
3-[(4-methoxyphenyl)methyl]-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 23350673
4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 823322
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243637

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-butan-2-yl-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one (CID 56713417) is 4-butan-2-yl-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-butan-2-yl-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-butan-2-yl-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one is CCC(C)n1c(Cc2ccc(OC)cc2)n[nH]c1=O.
What is the InChIKey of 4-butan-2-yl-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is YGCRSQGWBPWKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-4-10(2)17-13(15-16-14(17)18)9-11-5-7-12(19-3)8-6-11/h5-8,10H,4,9H2,1-3H3,(H,16,18).
What are the key properties of 4-butan-2-yl-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
4-butan-2-yl-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 261.32 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56713417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).