methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate

C10H7Cl2N3O2 — CID 122241294

IUPACmethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C10H7Cl2N3O2/c1-17-10(16)9-5-15(14-13-9)6-2-3-7(11)8(12)4-6/h2-5H,1H3
InChIKeyUICFXPAEHQBKJC-UHFFFAOYSA-N
MW272.09 g/mol
LogP2.36
Rot. Bonds2

About methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate

methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate (PubChem CID 122241294) has the molecular formula C10H7Cl2N3O2 and a molecular weight of 272.09 g/mol. Its IUPAC name is methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
PubChem CID122241294
Molecular FormulaC10H7Cl2N3O2
Molecular Weight272.09 g/mol
Exact Mass270.99
IUPAC Namemethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C10H7Cl2N3O2/c1-17-10(16)9-5-15(14-13-9)6-2-3-7(11)8(12)4-6/h2-5H,1H3
InChIKeyUICFXPAEHQBKJC-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

ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241367
methyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate
CID 122241295
methyl 1-(4-aminophenyl)triazole-4-carboxylate
CID 28819360
dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate
CID 122241480
methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate
CID 122241226
methyl 1-(3,4,5-trifluorophenyl)triazole-4-carboxylate
CID 122241205
methyl 4-chloro-3-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]benzoate
CID 99587320
methyl 2-chloro-4-[4-(2-hydroxyethyl)triazol-1-yl]benzoate
CID 121399275
ethyl 1-(4-methoxycarbonylphenyl)triazole-4-carboxylate
CID 122241318
methyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate
CID 94712373
methyl 1-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]triazole-4-carboxylate
CID 119051518
(2S)-2-amino-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]propanoic acid
CID 59910018

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate (CID 122241294) is methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate is COC(=O)c1cn(-c2ccc(Cl)c(Cl)c2)nn1.
What is the InChIKey of methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate?
The InChIKey is UICFXPAEHQBKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3O2/c1-17-10(16)9-5-15(14-13-9)6-2-3-7(11)8(12)4-6/h2-5H,1H3.
What are the key properties of methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate?
methyl 1-(3,4-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-(3,4-dichlorophenyl)triazole-4-carboxylate is sourced from PubChem (CID 122241294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).