1,4-dimethyltriazole;methyl 2-(4-methyltriazol-1-yl)acetate

C10H16N6O2 — CID 157331697

IUPAC1,4-dimethyltriazole;methyl 2-(4-methyltriazol-1-yl)acetate
SMILESCOC(=O)Cn1cc(C)nn1.Cc1cn(C)nn1
InChIInChI=1S/C6H9N3O2.C4H7N3/c1-5-3-9(8-7-5)4-6(10)11-2;1-4-3-7(2)6-5-4/h3H,4H2,1-2H3;3H,1-2H3
InChIKeyBFJBQUUACVHZFE-UHFFFAOYSA-N
MW252.28 g/mol
LogP-0.12
Rot. Bonds2

About 1,4-dimethyltriazole;methyl 2-(4-methyltriazol-1-yl)acetate

1,4-dimethyltriazole;methyl 2-(4-methyltriazol-1-yl)acetate (PubChem CID 157331697) has the molecular formula C10H16N6O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is 1,4-dimethyltriazole;methyl 2-(4-methyltriazol-1-yl)acetate.

Molecular Properties

Compound Name1,4-dimethyltriazole;methyl 2-(4-methyltriazol-1-yl)acetate
PubChem CID157331697
Molecular FormulaC10H16N6O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name1,4-dimethyltriazole;methyl 2-(4-methyltriazol-1-yl)acetate
SMILESCOC(=O)Cn1cc(C)nn1.Cc1cn(C)nn1
InChIInChI=1S/C6H9N3O2.C4H7N3/c1-5-3-9(8-7-5)4-6(10)11-2;1-4-3-7(2)6-5-4/h3H,4H2,1-2H3;3H,1-2H3
InChIKeyBFJBQUUACVHZFE-UHFFFAOYSA-N
XLogP-0.12
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-(4-methylsulfanyltriazol-1-yl)acetate
CID 168968931
methyl 2-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]acetate
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ethane;methyl 2-(4-butyltriazol-1-yl)acetate
CID 164877743
methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate
CID 163656493
methyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate
CID 119994930
methyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate
CID 115876973
methyl 2-(4-tributylstannyltriazol-1-yl)acetate
CID 86711730
2-(4-methyltriazol-1-yl)ethanol
CID 66634666
methyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate
CID 115895226
1,4-dimethyltriazole;1-methyl-4-[(1-methyltriazol-4-yl)methyl]triazole
CID 167563396
methyl 2-[4-[2-(5-tert-butyltetrazol-1-yl)ethyl]triazol-1-yl]acetate
CID 71912599
ethane;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methyltriazole
CID 156729649

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyltriazole;methyl 2-(4-methyltriazol-1-yl)acetate?
The IUPAC name of 1,4-dimethyltriazole;methyl 2-(4-methyltriazol-1-yl)acetate (CID 157331697) is 1,4-dimethyltriazole;methyl 2-(4-methyltriazol-1-yl)acetate.
What is the SMILES notation for 1,4-dimethyltriazole;methyl 2-(4-methyltriazol-1-yl)acetate?
The canonical SMILES for 1,4-dimethyltriazole;methyl 2-(4-methyltriazol-1-yl)acetate is COC(=O)Cn1cc(C)nn1.Cc1cn(C)nn1.
What is the InChIKey of 1,4-dimethyltriazole;methyl 2-(4-methyltriazol-1-yl)acetate?
The InChIKey is BFJBQUUACVHZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2.C4H7N3/c1-5-3-9(8-7-5)4-6(10)11-2;1-4-3-7(2)6-5-4/h3H,4H2,1-2H3;3H,1-2H3.
What are the key properties of 1,4-dimethyltriazole;methyl 2-(4-methyltriazol-1-yl)acetate?
1,4-dimethyltriazole;methyl 2-(4-methyltriazol-1-yl)acetate has a molecular weight of 252.28 g/mol, XLogP of -0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyltriazole;methyl 2-(4-methyltriazol-1-yl)acetate is sourced from PubChem (CID 157331697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).