dimethyl 1-(3-chloro-2-methylphenyl)triazole-4,5-dicarboxylate

C13H12ClN3O4 — CID 7185173

IUPACdimethyl 1-(3-chloro-2-methylphenyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(-c2cccc(Cl)c2C)c1C(=O)OC
InChIInChI=1S/C13H12ClN3O4/c1-7-8(14)5-4-6-9(7)17-11(13(19)21-3)10(15-16-17)12(18)20-2/h4-6H,1-3H3
InChIKeyORAWWIMBMQKOJH-UHFFFAOYSA-N
MW309.71 g/mol
LogP1.80
Rot. Bonds3

About dimethyl 1-(3-chloro-2-methylphenyl)triazole-4,5-dicarboxylate

dimethyl 1-(3-chloro-2-methylphenyl)triazole-4,5-dicarboxylate (PubChem CID 7185173) has the molecular formula C13H12ClN3O4 and a molecular weight of 309.71 g/mol. Its IUPAC name is dimethyl 1-(3-chloro-2-methylphenyl)triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-chloro-2-methylphenyl)triazole-4,5-dicarboxylate
PubChem CID7185173
Molecular FormulaC13H12ClN3O4
Molecular Weight309.71 g/mol
Exact Mass309.05
IUPAC Namedimethyl 1-(3-chloro-2-methylphenyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(-c2cccc(Cl)c2C)c1C(=O)OC
InChIInChI=1S/C13H12ClN3O4/c1-7-8(14)5-4-6-9(7)17-11(13(19)21-3)10(15-16-17)12(18)20-2/h4-6H,1-3H3
InChIKeyORAWWIMBMQKOJH-UHFFFAOYSA-N
XLogP1.80
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-chloro-2-methylphenyl)triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-(3-chloro-2-methylphenyl)triazole-4,5-dicarboxylate (CID 7185173) is dimethyl 1-(3-chloro-2-methylphenyl)triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-chloro-2-methylphenyl)triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-chloro-2-methylphenyl)triazole-4,5-dicarboxylate is COC(=O)c1nnn(-c2cccc(Cl)c2C)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(3-chloro-2-methylphenyl)triazole-4,5-dicarboxylate?
The InChIKey is ORAWWIMBMQKOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4/c1-7-8(14)5-4-6-9(7)17-11(13(19)21-3)10(15-16-17)12(18)20-2/h4-6H,1-3H3.
What are the key properties of dimethyl 1-(3-chloro-2-methylphenyl)triazole-4,5-dicarboxylate?
dimethyl 1-(3-chloro-2-methylphenyl)triazole-4,5-dicarboxylate has a molecular weight of 309.71 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-chloro-2-methylphenyl)triazole-4,5-dicarboxylate is sourced from PubChem (CID 7185173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).