N-[2-ethyl-2-(hydroxymethyl)butyl]-N-methyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide

C12H22N4O3 — CID 137150765

IUPACN-[2-ethyl-2-(hydroxymethyl)butyl]-N-methyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide
SMILESCCC(CC)(CO)CN(C)C(=O)Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C12H22N4O3/c1-4-12(5-2,8-17)7-16(3)10(18)6-9-13-11(19)15-14-9/h17H,4-8H2,1-3H3,(H2,13,14,15,19)
InChIKeyCPJOWUCWMPKYDK-UHFFFAOYSA-N
MW270.33 g/mol
LogP-0.10
Rot. Bonds7

About N-[2-ethyl-2-(hydroxymethyl)butyl]-N-methyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide

N-[2-ethyl-2-(hydroxymethyl)butyl]-N-methyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide (PubChem CID 137150765) has the molecular formula C12H22N4O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is N-[2-ethyl-2-(hydroxymethyl)butyl]-N-methyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-ethyl-2-(hydroxymethyl)butyl]-N-methyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide
PubChem CID137150765
Molecular FormulaC12H22N4O3
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC NameN-[2-ethyl-2-(hydroxymethyl)butyl]-N-methyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide
SMILESCCC(CC)(CO)CN(C)C(=O)Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C12H22N4O3/c1-4-12(5-2,8-17)7-16(3)10(18)6-9-13-11(19)15-14-9/h17H,4-8H2,1-3H3,(H2,13,14,15,19)
InChIKeyCPJOWUCWMPKYDK-UHFFFAOYSA-N
XLogP-0.10
TPSA102.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N,2,2-trimethyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide
CID 154847590
N,2-dimethyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide
CID 136932664
N-methyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 137025319
3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136689793
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide
CID 137094516
3-(2-hydroxyethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136968138
N-butyl-N-methyl-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 136832063
N-methyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide
CID 167776744
3-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768253
3-heptyl-1,4-dihydro-1,2,4-triazol-5-one
CID 137199810
2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-ethylbutan-1-ol
CID 62272431
2-ethyl-2-[[methyl(propyl)amino]methyl]butan-1-ol
CID 62270573

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-2-(hydroxymethyl)butyl]-N-methyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide?
The IUPAC name of N-[2-ethyl-2-(hydroxymethyl)butyl]-N-methyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide (CID 137150765) is N-[2-ethyl-2-(hydroxymethyl)butyl]-N-methyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide.
What is the SMILES notation for N-[2-ethyl-2-(hydroxymethyl)butyl]-N-methyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide?
The canonical SMILES for N-[2-ethyl-2-(hydroxymethyl)butyl]-N-methyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide is CCC(CC)(CO)CN(C)C(=O)Cc1n[nH]c(=O)[nH]1.
What is the InChIKey of N-[2-ethyl-2-(hydroxymethyl)butyl]-N-methyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide?
The InChIKey is CPJOWUCWMPKYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3/c1-4-12(5-2,8-17)7-16(3)10(18)6-9-13-11(19)15-14-9/h17H,4-8H2,1-3H3,(H2,13,14,15,19).
What are the key properties of N-[2-ethyl-2-(hydroxymethyl)butyl]-N-methyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide?
N-[2-ethyl-2-(hydroxymethyl)butyl]-N-methyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide has a molecular weight of 270.33 g/mol, XLogP of -0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-2-(hydroxymethyl)butyl]-N-methyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide is sourced from PubChem (CID 137150765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).