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

C11H12N4O3 — CID 2226284

IUPAC(3-amino-1,2,4-triazol-4-yl)-(2,3-dimethoxyphenyl)methanone
SMILESCOc1cccc(C(=O)n2cnnc2N)c1OC
InChIInChI=1S/C11H12N4O3/c1-17-8-5-3-4-7(9(8)18-2)10(16)15-6-13-14-11(15)12/h3-6H,1-2H3,(H2,12,14)
InChIKeyNKPSSJSMZHHWJT-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.57
Rot. Bonds3

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

(3-amino-1,2,4-triazol-4-yl)-(2,3-dimethoxyphenyl)methanone (PubChem CID 2226284) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is (3-amino-1,2,4-triazol-4-yl)-(2,3-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name(3-amino-1,2,4-triazol-4-yl)-(2,3-dimethoxyphenyl)methanone
PubChem CID2226284
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name(3-amino-1,2,4-triazol-4-yl)-(2,3-dimethoxyphenyl)methanone
SMILESCOc1cccc(C(=O)n2cnnc2N)c1OC
InChIInChI=1S/C11H12N4O3/c1-17-8-5-3-4-7(9(8)18-2)10(16)15-6-13-14-11(15)12/h3-6H,1-2H3,(H2,12,14)
InChIKeyNKPSSJSMZHHWJT-UHFFFAOYSA-N
XLogP0.57
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 748724
4H-1-Benzopyran-4-one, 7-(4H-1,2,4-triazol-4-ylmethyl)-
CID 10823163
2-(4H-1,2,4-triazol-3-yl)-6,7-dimethoxyisoindolin-1-one
CID 767110
(3-Amino-1,2,4-triazol-4-yl)-(3,5-dimethoxyphenyl)methanone
CID 936917
(3-Amino-[1,2,4]triazol-4-yl)-(4-methoxy-phenyl)-methanone
CID 2938648
2,3-dimethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide
CID 4027510
Stk182061
CID 912328
3,4-dimethoxy-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 4300538
3-methoxy-4-methyl-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 30865163
(2,3-Dimethoxyphenyl)-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 53584181
3-[3-(1,2,4-Triazol-1-yl)propoxy]benzamide
CID 71713927
2-ethoxy-N-(1H-1,2,4-triazol-3-yl)benzamide
CID 891427

Frequently Asked Questions

What is the IUPAC name of (3-amino-1,2,4-triazol-4-yl)-(2,3-dimethoxyphenyl)methanone?
The IUPAC name of (3-amino-1,2,4-triazol-4-yl)-(2,3-dimethoxyphenyl)methanone (CID 2226284) is (3-amino-1,2,4-triazol-4-yl)-(2,3-dimethoxyphenyl)methanone.
What is the SMILES notation for (3-amino-1,2,4-triazol-4-yl)-(2,3-dimethoxyphenyl)methanone?
The canonical SMILES for (3-amino-1,2,4-triazol-4-yl)-(2,3-dimethoxyphenyl)methanone is COc1cccc(C(=O)n2cnnc2N)c1OC.
What is the InChIKey of (3-amino-1,2,4-triazol-4-yl)-(2,3-dimethoxyphenyl)methanone?
The InChIKey is NKPSSJSMZHHWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-17-8-5-3-4-7(9(8)18-2)10(16)15-6-13-14-11(15)12/h3-6H,1-2H3,(H2,12,14).
What are the key properties of (3-amino-1,2,4-triazol-4-yl)-(2,3-dimethoxyphenyl)methanone?
(3-amino-1,2,4-triazol-4-yl)-(2,3-dimethoxyphenyl)methanone has a molecular weight of 248.24 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1,2,4-triazol-4-yl)-(2,3-dimethoxyphenyl)methanone is sourced from PubChem (CID 2226284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).