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

C12H8N6O4 — CID 90117832

IUPACbis(2H-triazol-4-yl) benzene-1,2-dicarboxylate
SMILESO=C(Oc1cn[nH]n1)c1ccccc1C(=O)Oc1cn[nH]n1
InChIInChI=1S/C12H8N6O4/c19-11(21-9-5-13-17-15-9)7-3-1-2-4-8(7)12(20)22-10-6-14-18-16-10/h1-6H,(H,13,15,17)(H,14,16,18)
InChIKeyNVUHCWHCNRAPKQ-UHFFFAOYSA-N
MW300.23 g/mol
LogP0.36
Rot. Bonds4

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

bis(2H-triazol-4-yl) benzene-1,2-dicarboxylate (PubChem CID 90117832) has the molecular formula C12H8N6O4 and a molecular weight of 300.23 g/mol. Its IUPAC name is bis(2H-triazol-4-yl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2H-triazol-4-yl) benzene-1,2-dicarboxylate
PubChem CID90117832
Molecular FormulaC12H8N6O4
Molecular Weight300.23 g/mol
Exact Mass300.06
IUPAC Namebis(2H-triazol-4-yl) benzene-1,2-dicarboxylate
SMILESO=C(Oc1cn[nH]n1)c1ccccc1C(=O)Oc1cn[nH]n1
InChIInChI=1S/C12H8N6O4/c19-11(21-9-5-13-17-15-9)7-3-1-2-4-8(7)12(20)22-10-6-14-18-16-10/h1-6H,(H,13,15,17)(H,14,16,18)
InChIKeyNVUHCWHCNRAPKQ-UHFFFAOYSA-N
XLogP0.36
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2H-triazol-4-yl 3-aminobenzoate
CID 175051279
sulfuric acid;4-(2H-triazol-4-yloxycarbonyl)benzoic acid
CID 175137667
methyl 2-(2H-triazole-4-carbonylamino)benzoate
CID 78969246
diphenyl 5-(2H-triazol-4-yl)benzene-1,3-dicarboxylate
CID 175158628
2H-triazol-4-yl naphthalene-1-sulfonate
CID 174788128
2-[4-(2H-triazol-4-yl)phenyl]benzoic acid
CID 174755890
dicarboxy benzene-1,2-dicarboxylate
CID 57208478
azanium 2H-triazol-4-yl sulfate
CID 141437240
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
(2-ethylbenzoyl) 2-ethylbenzoate
CID 15761038
europium;2H-triazol-4-yl formate
CID 175033072
benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
CID 174808310

Frequently Asked Questions

What is the IUPAC name of bis(2H-triazol-4-yl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(2H-triazol-4-yl) benzene-1,2-dicarboxylate (CID 90117832) is bis(2H-triazol-4-yl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2H-triazol-4-yl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(2H-triazol-4-yl) benzene-1,2-dicarboxylate is O=C(Oc1cn[nH]n1)c1ccccc1C(=O)Oc1cn[nH]n1.
What is the InChIKey of bis(2H-triazol-4-yl) benzene-1,2-dicarboxylate?
The InChIKey is NVUHCWHCNRAPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O4/c19-11(21-9-5-13-17-15-9)7-3-1-2-4-8(7)12(20)22-10-6-14-18-16-10/h1-6H,(H,13,15,17)(H,14,16,18).
What are the key properties of bis(2H-triazol-4-yl) benzene-1,2-dicarboxylate?
bis(2H-triazol-4-yl) benzene-1,2-dicarboxylate has a molecular weight of 300.23 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2H-triazol-4-yl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 90117832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).