1-(2-ethyl-2-hydroxybutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea

C12H23N5O2 — CID 47481080

IUPAC1-(2-ethyl-2-hydroxybutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCn1cnnc1CNC(=O)NCC(O)(CC)CC
InChIInChI=1S/C12H23N5O2/c1-4-12(19,5-2)8-14-11(18)13-7-10-16-15-9-17(10)6-3/h9,19H,4-8H2,1-3H3,(H2,13,14,18)
InChIKeyOSSYTJQFQNYYLF-UHFFFAOYSA-N
MW269.35 g/mol
LogP0.65
Rot. Bonds7

About 1-(2-ethyl-2-hydroxybutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea

1-(2-ethyl-2-hydroxybutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 47481080) has the molecular formula C12H23N5O2 and a molecular weight of 269.35 g/mol. Its IUPAC name is 1-(2-ethyl-2-hydroxybutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-ethyl-2-hydroxybutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID47481080
Molecular FormulaC12H23N5O2
Molecular Weight269.35 g/mol
Exact Mass269.19
IUPAC Name1-(2-ethyl-2-hydroxybutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCn1cnnc1CNC(=O)NCC(O)(CC)CC
InChIInChI=1S/C12H23N5O2/c1-4-12(19,5-2)8-14-11(18)13-7-10-16-15-9-17(10)6-3/h9,19H,4-8H2,1-3H3,(H2,13,14,18)
InChIKeyOSSYTJQFQNYYLF-UHFFFAOYSA-N
XLogP0.65
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(2-ethyl-2-hydroxybutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-hydroxybutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-(2-ethyl-2-hydroxybutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea (CID 47481080) is 1-(2-ethyl-2-hydroxybutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-(2-ethyl-2-hydroxybutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-(2-ethyl-2-hydroxybutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea is CCn1cnnc1CNC(=O)NCC(O)(CC)CC.
What is the InChIKey of 1-(2-ethyl-2-hydroxybutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is OSSYTJQFQNYYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2/c1-4-12(19,5-2)8-14-11(18)13-7-10-16-15-9-17(10)6-3/h9,19H,4-8H2,1-3H3,(H2,13,14,18).
What are the key properties of 1-(2-ethyl-2-hydroxybutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea?
1-(2-ethyl-2-hydroxybutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 269.35 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-hydroxybutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 47481080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).