(2,6-dichlorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

C11H10Cl2N4O2 — CID 61315883

IUPAC(2,6-dichlorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C11H10Cl2N4O2/c12-8-2-1-3-9(13)7(8)5-19-10(18)4-17-6-15-11(14)16-17/h1-3,6H,4-5H2,(H2,14,16)
InChIKeyAEKBLWQRQNLXNN-UHFFFAOYSA-N
MW301.13 g/mol
LogP1.91
Rot. Bonds4

About (2,6-dichlorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

(2,6-dichlorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61315883) has the molecular formula C11H10Cl2N4O2 and a molecular weight of 301.13 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61315883
Molecular FormulaC11H10Cl2N4O2
Molecular Weight301.13 g/mol
Exact Mass300.02
IUPAC Name(2,6-dichlorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C11H10Cl2N4O2/c12-8-2-1-3-9(13)7(8)5-19-10(18)4-17-6-15-11(14)16-17/h1-3,6H,4-5H2,(H2,14,16)
InChIKeyAEKBLWQRQNLXNN-UHFFFAOYSA-N
XLogP1.91
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-bromophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61317027
(4-propan-2-ylphenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61315694
(2-amino-2-oxoethyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61315878
(2-cyano-3-pyridinyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 62895643
2-(3-amino-1,2,4-triazol-1-yl)-N-(2-bromo-3-chlorophenyl)acetamide
CID 103477123
(2,6-dichlorophenyl)methyl butanoate
CID 18398420
3-fluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 81113663
(5-bromo-2-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61314560
2-(3-amino-1,2,4-triazol-1-yl)-N-[(2,3-dichlorophenyl)methyl]-N-methylacetamide
CID 61113902
(2-cyano-4-pyridinyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 63881233
[2-(dimethylamino)-2-oxoethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61316451
(2,6-dichlorophenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8914230

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of (2,6-dichlorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61315883) is (2,6-dichlorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for (2,6-dichlorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is Nc1ncn(CC(=O)OCc2c(Cl)cccc2Cl)n1.
What is the InChIKey of (2,6-dichlorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is AEKBLWQRQNLXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4O2/c12-8-2-1-3-9(13)7(8)5-19-10(18)4-17-6-15-11(14)16-17/h1-3,6H,4-5H2,(H2,14,16).
What are the key properties of (2,6-dichlorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
(2,6-dichlorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 301.13 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61315883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).