4-ethyl-5-(hydroxymethyl)-2-methyl-1,2,4-triazol-3-one

C6H11N3O2 — CID 154674818

IUPAC4-ethyl-5-(hydroxymethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(C)c1=O
InChIInChI=1S/C6H11N3O2/c1-3-9-5(4-10)7-8(2)6(9)11/h10H,3-4H2,1-2H3
InChIKeyIZMKMZDHEDHLEV-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.91
Rot. Bonds2

About 4-ethyl-5-(hydroxymethyl)-2-methyl-1,2,4-triazol-3-one

4-ethyl-5-(hydroxymethyl)-2-methyl-1,2,4-triazol-3-one (PubChem CID 154674818) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is 4-ethyl-5-(hydroxymethyl)-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-(hydroxymethyl)-2-methyl-1,2,4-triazol-3-one
PubChem CID154674818
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name4-ethyl-5-(hydroxymethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(C)c1=O
InChIInChI=1S/C6H11N3O2/c1-3-9-5(4-10)7-8(2)6(9)11/h10H,3-4H2,1-2H3
InChIKeyIZMKMZDHEDHLEV-UHFFFAOYSA-N
XLogP-0.91
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(Fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154642296
4-(2,2-Difluoroethyl)-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154993471
3-(fluoromethyl)-1-(2-hydroxyethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953635
2-Ethyl-5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-one
CID 20731856
5-(Hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one
CID 58333282
3-(hydroxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 59296998
(2,3,4-trimethyl-3H-1,2,4-triazol-5-yl)methanol
CID 121370117
4-Ethyl-5-(hydroxymethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 131212648
5-(Methoxymethyl)-2-methyl-4-propyl-1,2,4-triazol-3-one
CID 141865635
3-(hydroxymethyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 142335819
4-Ethyl-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154642132
5-(Hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
CID 154642315

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(hydroxymethyl)-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-(hydroxymethyl)-2-methyl-1,2,4-triazol-3-one (CID 154674818) is 4-ethyl-5-(hydroxymethyl)-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-(hydroxymethyl)-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-(hydroxymethyl)-2-methyl-1,2,4-triazol-3-one is CCn1c(CO)nn(C)c1=O.
What is the InChIKey of 4-ethyl-5-(hydroxymethyl)-2-methyl-1,2,4-triazol-3-one?
The InChIKey is IZMKMZDHEDHLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-3-9-5(4-10)7-8(2)6(9)11/h10H,3-4H2,1-2H3.
What are the key properties of 4-ethyl-5-(hydroxymethyl)-2-methyl-1,2,4-triazol-3-one?
4-ethyl-5-(hydroxymethyl)-2-methyl-1,2,4-triazol-3-one has a molecular weight of 157.17 g/mol, XLogP of -0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(hydroxymethyl)-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 154674818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).