1-[5-[1-hydroxy-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-yl]ethanone

C8H14N4O2 — CID 82398373

IUPAC1-[5-[1-hydroxy-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-yl]ethanone
SMILESCNCC(O)c1nnc(C(C)=O)n1C
InChIInChI=1S/C8H14N4O2/c1-5(13)7-10-11-8(12(7)3)6(14)4-9-2/h6,9,14H,4H2,1-3H3
InChIKeyBVYDLJZFJKDNLC-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.73
Rot. Bonds4

About 1-[5-[1-hydroxy-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-yl]ethanone

1-[5-[1-hydroxy-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-yl]ethanone (PubChem CID 82398373) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 1-[5-[1-hydroxy-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[1-hydroxy-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-yl]ethanone
PubChem CID82398373
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name1-[5-[1-hydroxy-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-yl]ethanone
SMILESCNCC(O)c1nnc(C(C)=O)n1C
InChIInChI=1S/C8H14N4O2/c1-5(13)7-10-11-8(12(7)3)6(14)4-9-2/h6,9,14H,4H2,1-3H3
InChIKeyBVYDLJZFJKDNLC-UHFFFAOYSA-N
XLogP-0.73
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methylamino]propan-2-ol
CID 43524832
1-[2-(4-Methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol
CID 63332515
1-(Dimethylamino)-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol
CID 63332620
1-(Diethylamino)-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol
CID 63332888
1-(3,5-Diethyl-1,2,4-triazol-1-yl)-3-(ethylamino)propan-2-ol
CID 65702567
1-(3,5-Diethyl-1,2,4-triazol-1-yl)-3-(propylamino)propan-2-ol
CID 65702768
1-(3,5-Diethyl-1,2,4-triazol-1-yl)-3-(methylamino)propan-2-ol
CID 65702770
2-Amino-1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethanol
CID 66165891
2-Amino-1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)ethanol
CID 66165892
2-Amino-1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 66165893
2-Amino-1-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)ethanol
CID 66165894
2-Amino-1-(4-ethyl-1,2,4-triazol-3-yl)ethanol
CID 66166309

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-hydroxy-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-yl]ethanone?
The IUPAC name of 1-[5-[1-hydroxy-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-yl]ethanone (CID 82398373) is 1-[5-[1-hydroxy-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[1-hydroxy-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-yl]ethanone?
The canonical SMILES for 1-[5-[1-hydroxy-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-yl]ethanone is CNCC(O)c1nnc(C(C)=O)n1C.
What is the InChIKey of 1-[5-[1-hydroxy-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-yl]ethanone?
The InChIKey is BVYDLJZFJKDNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-5(13)7-10-11-8(12(7)3)6(14)4-9-2/h6,9,14H,4H2,1-3H3.
What are the key properties of 1-[5-[1-hydroxy-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-yl]ethanone?
1-[5-[1-hydroxy-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-yl]ethanone has a molecular weight of 198.23 g/mol, XLogP of -0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-hydroxy-2-(methylamino)ethyl]-4-methyl-1,2,4-triazol-3-yl]ethanone is sourced from PubChem (CID 82398373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).