dimethyl 2-(2H-triazol-4-yl)benzene-1,4-dicarboxylate

C12H11N3O4 — CID 175295146

IUPACdimethyl 2-(2H-triazol-4-yl)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(-c2cn[nH]n2)c1
InChIInChI=1S/C12H11N3O4/c1-18-11(16)7-3-4-8(12(17)19-2)9(5-7)10-6-13-15-14-10/h3-6H,1-2H3,(H,13,14,15)
InChIKeyUBWVRWTVTLRRES-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.04
Rot. Bonds3

About dimethyl 2-(2H-triazol-4-yl)benzene-1,4-dicarboxylate

dimethyl 2-(2H-triazol-4-yl)benzene-1,4-dicarboxylate (PubChem CID 175295146) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is dimethyl 2-(2H-triazol-4-yl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2H-triazol-4-yl)benzene-1,4-dicarboxylate
PubChem CID175295146
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Namedimethyl 2-(2H-triazol-4-yl)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(-c2cn[nH]n2)c1
InChIInChI=1S/C12H11N3O4/c1-18-11(16)7-3-4-8(12(17)19-2)9(5-7)10-6-13-15-14-10/h3-6H,1-2H3,(H,13,14,15)
InChIKeyUBWVRWTVTLRRES-UHFFFAOYSA-N
XLogP1.04
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate
CID 155312908
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 2H-benzotriazole-5-carboxylate
CID 6409672
methyl 2-phenylmethoxy-5-(2H-triazol-4-yl)pyridine-3-carboxylate
CID 118167810
dimethyl 2-[5-(hydroxymethyl)furan-2-yl]benzene-1,4-dicarboxylate
CID 91679457
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
dimethyl 2-(methoxymethyl)benzene-1,4-dicarboxylate
CID 11390757
methyl 3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoate
CID 90030357
dimethyl 2-propylbenzene-1,4-dicarboxylate
CID 161443646
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
dimethyl 4-acetamidobenzene-1,3-dicarboxylate
CID 2802943
methyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate
CID 146011221

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2H-triazol-4-yl)benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-(2H-triazol-4-yl)benzene-1,4-dicarboxylate (CID 175295146) is dimethyl 2-(2H-triazol-4-yl)benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2H-triazol-4-yl)benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(2H-triazol-4-yl)benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(-c2cn[nH]n2)c1.
What is the InChIKey of dimethyl 2-(2H-triazol-4-yl)benzene-1,4-dicarboxylate?
The InChIKey is UBWVRWTVTLRRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-18-11(16)7-3-4-8(12(17)19-2)9(5-7)10-6-13-15-14-10/h3-6H,1-2H3,(H,13,14,15).
What are the key properties of dimethyl 2-(2H-triazol-4-yl)benzene-1,4-dicarboxylate?
dimethyl 2-(2H-triazol-4-yl)benzene-1,4-dicarboxylate has a molecular weight of 261.24 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2H-triazol-4-yl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 175295146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).