3-[2-(4,4-dimethylpentan-2-ylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one

C12H24N4O — CID 131892974

IUPAC3-[2-(4,4-dimethylpentan-2-ylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(CC(C)(C)C)NCCc1n[nH]c(=O)n1C
InChIInChI=1S/C12H24N4O/c1-9(8-12(2,3)4)13-7-6-10-14-15-11(17)16(10)5/h9,13H,6-8H2,1-5H3,(H,15,17)
InChIKeyAKZYFALDUZRBJR-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.07
Rot. Bonds5

About 3-[2-(4,4-dimethylpentan-2-ylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[2-(4,4-dimethylpentan-2-ylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 131892974) has the molecular formula C12H24N4O and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-[2-(4,4-dimethylpentan-2-ylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(4,4-dimethylpentan-2-ylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID131892974
Molecular FormulaC12H24N4O
Molecular Weight240.35 g/mol
Exact Mass240.20
IUPAC Name3-[2-(4,4-dimethylpentan-2-ylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(CC(C)(C)C)NCCc1n[nH]c(=O)n1C
InChIInChI=1S/C12H24N4O/c1-9(8-12(2,3)4)13-7-6-10-14-15-11(17)16(10)5/h9,13H,6-8H2,1-5H3,(H,15,17)
InChIKeyAKZYFALDUZRBJR-UHFFFAOYSA-N
XLogP1.07
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-(5-methylpiperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 137944260
3-(Piperidin-3-YL)-4-(propan-2-YL)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 81487694
4-Ethyl-5-(piperidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 81488374
4-methyl-5-{2-[(3,3,5,5-tetramethylcyclohexyl)amino]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 129613792
4-methyl-3-(5-methylpiperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 137944261
3-(3-aminopropyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 81481585
4-butyl-3-piperidin-3-yl-1H-1,2,4-triazol-5-one
CID 81488373
3-piperidin-3-yl-4-propyl-1H-1,2,4-triazol-5-one
CID 81488808
4-ethyl-3-[(3R)-piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 96080056
4-ethyl-3-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 96080057
3-[(3R)-piperidin-3-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 96080058
3-[(3S)-piperidin-3-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 96080059

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,4-dimethylpentan-2-ylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(4,4-dimethylpentan-2-ylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 131892974) is 3-[2-(4,4-dimethylpentan-2-ylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(4,4-dimethylpentan-2-ylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(4,4-dimethylpentan-2-ylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one is CC(CC(C)(C)C)NCCc1n[nH]c(=O)n1C.
What is the InChIKey of 3-[2-(4,4-dimethylpentan-2-ylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is AKZYFALDUZRBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O/c1-9(8-12(2,3)4)13-7-6-10-14-15-11(17)16(10)5/h9,13H,6-8H2,1-5H3,(H,15,17).
What are the key properties of 3-[2-(4,4-dimethylpentan-2-ylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[2-(4,4-dimethylpentan-2-ylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 240.35 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,4-dimethylpentan-2-ylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 131892974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).