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

C7H13N3O2 — CID 154642321

IUPAC2,4-diethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1nc(CO)n(CC)c1=O
InChIInChI=1S/C7H13N3O2/c1-3-9-6(5-11)8-10(4-2)7(9)12/h11H,3-5H2,1-2H3
InChIKeyJPMOUDLTCZPZAH-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.42
Rot. Bonds3

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

2,4-diethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 154642321) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2,4-diethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2,4-diethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID154642321
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name2,4-diethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1nc(CO)n(CC)c1=O
InChIInChI=1S/C7H13N3O2/c1-3-9-6(5-11)8-10(4-2)7(9)12/h11H,3-5H2,1-2H3
InChIKeyJPMOUDLTCZPZAH-UHFFFAOYSA-N
XLogP-0.42
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[Ethyl(propyl)amino]-2-fluoropropyl]-4-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one
CID 70989622
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
2-Butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one
CID 160898501
2-Tert-butyl-4-(2,2-difluoroethyl)-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 164708136
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
2-(2-Methoxyethyl)-5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-one
CID 60031171
4-Ethyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-one
CID 89117906
(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

Frequently Asked Questions

What is the IUPAC name of 2,4-diethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2,4-diethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 154642321) is 2,4-diethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2,4-diethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2,4-diethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1nc(CO)n(CC)c1=O.
What is the InChIKey of 2,4-diethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is JPMOUDLTCZPZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-3-9-6(5-11)8-10(4-2)7(9)12/h11H,3-5H2,1-2H3.
What are the key properties of 2,4-diethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
2,4-diethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 171.20 g/mol, XLogP of -0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 154642321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).