3-[[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C16H24N4O2 — CID 137210333

IUPAC3-[[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCOc1cc(C)c(CNCc2n[nH]c(=O)[nH]2)cc1C(C)C
InChIInChI=1S/C16H24N4O2/c1-5-22-14-6-11(4)12(7-13(14)10(2)3)8-17-9-15-18-16(21)20-19-15/h6-7,10,17H,5,8-9H2,1-4H3,(H2,18,19,20,21)
InChIKeyIBMPJURLPMJSOR-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.22
Rot. Bonds7

About 3-[[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137210333) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-[[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137210333
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name3-[[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCOc1cc(C)c(CNCc2n[nH]c(=O)[nH]2)cc1C(C)C
InChIInChI=1S/C16H24N4O2/c1-5-22-14-6-11(4)12(7-13(14)10(2)3)8-17-9-15-18-16(21)20-19-15/h6-7,10,17H,5,8-9H2,1-4H3,(H2,18,19,20,21)
InChIKeyIBMPJURLPMJSOR-UHFFFAOYSA-N
XLogP2.22
TPSA82.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

N-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]ethanamine
CID 82552738
1-ethoxy-4-ethyl-5-methyl-2-propan-2-ylbenzene
CID 58065697
N-[(2-methyl-5-propan-2-yl-4-propoxyphenyl)methyl]ethanamine
CID 82552720
N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]ethanesulfonamide
CID 110781255
1-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)butan-2-amine;hydrochloride
CID 170889656
2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]ethanethiol
CID 115223937
1-N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-2-methylpropane-1,2-diamine
CID 115135884
N-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]propan-1-amine
CID 95455460
1-[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperazine
CID 82266066
1-cyclopropyl-N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]methanamine
CID 69279056
3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]propane-1,2-diol
CID 115122097
3-[[[2-(propylamino)pyrimidin-5-yl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137214433

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137210333) is 3-[[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CCOc1cc(C)c(CNCc2n[nH]c(=O)[nH]2)cc1C(C)C.
What is the InChIKey of 3-[[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is IBMPJURLPMJSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-5-22-14-6-11(4)12(7-13(14)10(2)3)8-17-9-15-18-16(21)20-19-15/h6-7,10,17H,5,8-9H2,1-4H3,(H2,18,19,20,21).
What are the key properties of 3-[[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 304.39 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137210333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).