4-[3-(propylaminomethyl)phenyl]-1,2,4-triazolidine-3,5-dione

C12H16N4O2 — CID 107409816

IUPAC4-[3-(propylaminomethyl)phenyl]-1,2,4-triazolidine-3,5-dione
SMILESCCCNCc1cccc(-n2c(=O)[nH][nH]c2=O)c1
InChIInChI=1S/C12H16N4O2/c1-2-6-13-8-9-4-3-5-10(7-9)16-11(17)14-15-12(16)18/h3-5,7,13H,2,6,8H2,1H3,(H,14,17)(H,15,18)
InChIKeyIIPNFCUNCFBWSQ-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.35
Rot. Bonds5

About 4-[3-(propylaminomethyl)phenyl]-1,2,4-triazolidine-3,5-dione

4-[3-(propylaminomethyl)phenyl]-1,2,4-triazolidine-3,5-dione (PubChem CID 107409816) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 4-[3-(propylaminomethyl)phenyl]-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-[3-(propylaminomethyl)phenyl]-1,2,4-triazolidine-3,5-dione
PubChem CID107409816
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name4-[3-(propylaminomethyl)phenyl]-1,2,4-triazolidine-3,5-dione
SMILESCCCNCc1cccc(-n2c(=O)[nH][nH]c2=O)c1
InChIInChI=1S/C12H16N4O2/c1-2-6-13-8-9-4-3-5-10(7-9)16-11(17)14-15-12(16)18/h3-5,7,13H,2,6,8H2,1H3,(H,14,17)(H,15,18)
InChIKeyIIPNFCUNCFBWSQ-UHFFFAOYSA-N
XLogP0.35
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(methylaminomethyl)phenyl]-1,2,4-triazolidine-3,5-dione
CID 107409814
N-[[3-(3-phenylazetidin-1-yl)phenyl]methyl]propan-1-amine
CID 106913446
N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine
CID 63943267
3-(propylaminomethyl)phenol
CID 10725714
N,N-dimethyl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide
CID 66348834
1-[3-(ethylaminomethyl)phenyl]pyrrolidine-2,5-dione
CID 61351324
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]propan-1-amine
CID 62419099
N-[[3-[(dipropylamino)methyl]phenyl]methyl]propan-1-amine
CID 55070121
1-methyl-3-[3-(propylaminomethyl)phenyl]sulfanylpyrrolidin-2-one
CID 66346690
N-benzylpropan-1-amine;ethane;propane
CID 145164103
N-piperidin-1-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106075384
N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
CID 10784784

Frequently Asked Questions

What is the IUPAC name of 4-[3-(propylaminomethyl)phenyl]-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-[3-(propylaminomethyl)phenyl]-1,2,4-triazolidine-3,5-dione (CID 107409816) is 4-[3-(propylaminomethyl)phenyl]-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-[3-(propylaminomethyl)phenyl]-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-[3-(propylaminomethyl)phenyl]-1,2,4-triazolidine-3,5-dione is CCCNCc1cccc(-n2c(=O)[nH][nH]c2=O)c1.
What is the InChIKey of 4-[3-(propylaminomethyl)phenyl]-1,2,4-triazolidine-3,5-dione?
The InChIKey is IIPNFCUNCFBWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-2-6-13-8-9-4-3-5-10(7-9)16-11(17)14-15-12(16)18/h3-5,7,13H,2,6,8H2,1H3,(H,14,17)(H,15,18).
What are the key properties of 4-[3-(propylaminomethyl)phenyl]-1,2,4-triazolidine-3,5-dione?
4-[3-(propylaminomethyl)phenyl]-1,2,4-triazolidine-3,5-dione has a molecular weight of 248.29 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(propylaminomethyl)phenyl]-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 107409816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).