(3-amino-1,2,4-triazol-4-yl)-(4-ethoxyphenyl)methanone

C11H12N4O2 — CID 891558

IUPAC(3-amino-1,2,4-triazol-4-yl)-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)n2cnnc2N)cc1
InChIInChI=1S/C11H12N4O2/c1-2-17-9-5-3-8(4-6-9)10(16)15-7-13-14-11(15)12/h3-7H,2H2,1H3,(H2,12,14)
InChIKeyZJMVQTUMNKVEBT-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.95
Rot. Bonds3

About (3-amino-1,2,4-triazol-4-yl)-(4-ethoxyphenyl)methanone

(3-amino-1,2,4-triazol-4-yl)-(4-ethoxyphenyl)methanone (PubChem CID 891558) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is (3-amino-1,2,4-triazol-4-yl)-(4-ethoxyphenyl)methanone.

Molecular Properties

Compound Name(3-amino-1,2,4-triazol-4-yl)-(4-ethoxyphenyl)methanone
PubChem CID891558
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name(3-amino-1,2,4-triazol-4-yl)-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)n2cnnc2N)cc1
InChIInChI=1S/C11H12N4O2/c1-2-17-9-5-3-8(4-6-9)10(16)15-7-13-14-11(15)12/h3-7H,2H2,1H3,(H2,12,14)
InChIKeyZJMVQTUMNKVEBT-UHFFFAOYSA-N
XLogP0.95
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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2-(4-ethoxyphenyl)-2-oxoacetic acid
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(3-aminopyrrolidin-1-yl)-(4-ethoxyphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of (3-amino-1,2,4-triazol-4-yl)-(4-ethoxyphenyl)methanone?
The IUPAC name of (3-amino-1,2,4-triazol-4-yl)-(4-ethoxyphenyl)methanone (CID 891558) is (3-amino-1,2,4-triazol-4-yl)-(4-ethoxyphenyl)methanone.
What is the SMILES notation for (3-amino-1,2,4-triazol-4-yl)-(4-ethoxyphenyl)methanone?
The canonical SMILES for (3-amino-1,2,4-triazol-4-yl)-(4-ethoxyphenyl)methanone is CCOc1ccc(C(=O)n2cnnc2N)cc1.
What is the InChIKey of (3-amino-1,2,4-triazol-4-yl)-(4-ethoxyphenyl)methanone?
The InChIKey is ZJMVQTUMNKVEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-2-17-9-5-3-8(4-6-9)10(16)15-7-13-14-11(15)12/h3-7H,2H2,1H3,(H2,12,14).
What are the key properties of (3-amino-1,2,4-triazol-4-yl)-(4-ethoxyphenyl)methanone?
(3-amino-1,2,4-triazol-4-yl)-(4-ethoxyphenyl)methanone has a molecular weight of 232.24 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1,2,4-triazol-4-yl)-(4-ethoxyphenyl)methanone is sourced from PubChem (CID 891558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).