4-ethyl-3-(1-hydroxyethyl)-1H-1,2,4-triazol-5-one

C6H11N3O2 — CID 45083224

IUPAC4-ethyl-3-(1-hydroxyethyl)-1H-1,2,4-triazol-5-one
SMILESCCn1c(C(C)O)n[nH]c1=O
InChIInChI=1S/C6H11N3O2/c1-3-9-5(4(2)10)7-8-6(9)11/h4,10H,3H2,1-2H3,(H,8,11)
InChIKeyIWKQSFVLDAOXNF-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.36
Rot. Bonds2

About 4-ethyl-3-(1-hydroxyethyl)-1H-1,2,4-triazol-5-one

4-ethyl-3-(1-hydroxyethyl)-1H-1,2,4-triazol-5-one (PubChem CID 45083224) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is 4-ethyl-3-(1-hydroxyethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-(1-hydroxyethyl)-1H-1,2,4-triazol-5-one
PubChem CID45083224
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name4-ethyl-3-(1-hydroxyethyl)-1H-1,2,4-triazol-5-one
SMILESCCn1c(C(C)O)n[nH]c1=O
InChIInChI=1S/C6H11N3O2/c1-3-9-5(4(2)10)7-8-6(9)11/h4,10H,3H2,1-2H3,(H,8,11)
InChIKeyIWKQSFVLDAOXNF-UHFFFAOYSA-N
XLogP-0.36
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(1-hydroxyethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-(1-hydroxyethyl)-1H-1,2,4-triazol-5-one (CID 45083224) is 4-ethyl-3-(1-hydroxyethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-(1-hydroxyethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-(1-hydroxyethyl)-1H-1,2,4-triazol-5-one is CCn1c(C(C)O)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-(1-hydroxyethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is IWKQSFVLDAOXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-3-9-5(4(2)10)7-8-6(9)11/h4,10H,3H2,1-2H3,(H,8,11).
What are the key properties of 4-ethyl-3-(1-hydroxyethyl)-1H-1,2,4-triazol-5-one?
4-ethyl-3-(1-hydroxyethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 157.17 g/mol, XLogP of -0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(1-hydroxyethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 45083224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).