methyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate

C10H7Cl2N3O2 — CID 122241295

IUPACmethyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2cc(Cl)ccc2Cl)nn1
InChIInChI=1S/C10H7Cl2N3O2/c1-17-10(16)8-5-15(14-13-8)9-4-6(11)2-3-7(9)12/h2-5H,1H3
InChIKeyMFCMRBHDQBHJLE-UHFFFAOYSA-N
MW272.09 g/mol
LogP2.36
Rot. Bonds2

About methyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate

methyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate (PubChem CID 122241295) has the molecular formula C10H7Cl2N3O2 and a molecular weight of 272.09 g/mol. Its IUPAC name is methyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate
PubChem CID122241295
Molecular FormulaC10H7Cl2N3O2
Molecular Weight272.09 g/mol
Exact Mass270.99
IUPAC Namemethyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2cc(Cl)ccc2Cl)nn1
InChIInChI=1S/C10H7Cl2N3O2/c1-17-10(16)8-5-15(14-13-8)9-4-6(11)2-3-7(9)12/h2-5H,1H3
InChIKeyMFCMRBHDQBHJLE-UHFFFAOYSA-N
XLogP2.36
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.09
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241294
ethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate
CID 122241259
methyl 1-(3,4,5-trifluorophenyl)triazole-4-carboxylate
CID 122241205
methyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate
CID 10075841
dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate
CID 122241480
1-(4-chloro-2-iodophenyl)triazole-4-carboxylic acid
CID 107626200
3-[1-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid
CID 82369431
methyl 1-(4-aminophenyl)triazole-4-carboxylate
CID 28819360
methyl 1-(2,5-diethoxyphenyl)triazole-4-carboxylate
CID 122241390
methyl 1-[2-(trifluoromethoxy)phenyl]triazole-4-carboxylate
CID 122241369
ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241367
ethyl 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carboxylate
CID 122241457

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate (CID 122241295) is methyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate is COC(=O)c1cn(-c2cc(Cl)ccc2Cl)nn1.
What is the InChIKey of methyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate?
The InChIKey is MFCMRBHDQBHJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3O2/c1-17-10(16)8-5-15(14-13-8)9-4-6(11)2-3-7(9)12/h2-5H,1H3.
What are the key properties of methyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate?
methyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate has a molecular weight of 272.09 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate is sourced from PubChem (CID 122241295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).