methyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate

C11H9Cl2N3O2 — CID 95909870

IUPACmethyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(Cl)c(Cl)c2)nc1C
InChIInChI=1S/C11H9Cl2N3O2/c1-6-10(11(17)18-2)15-16(14-6)7-3-4-8(12)9(13)5-7/h3-5H,1-2H3
InChIKeyJMMHUZQEFDEMKA-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.67
Rot. Bonds2

About methyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate

methyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate (PubChem CID 95909870) has the molecular formula C11H9Cl2N3O2 and a molecular weight of 286.12 g/mol. Its IUPAC name is methyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate
PubChem CID95909870
Molecular FormulaC11H9Cl2N3O2
Molecular Weight286.12 g/mol
Exact Mass285.01
IUPAC Namemethyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(Cl)c(Cl)c2)nc1C
InChIInChI=1S/C11H9Cl2N3O2/c1-6-10(11(17)18-2)15-16(14-6)7-3-4-8(12)9(13)5-7/h3-5H,1-2H3
InChIKeyJMMHUZQEFDEMKA-UHFFFAOYSA-N
XLogP2.67
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxamide
CID 95909871
prop-2-ynyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate
CID 95909867
ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 50849373
methyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate
CID 94712373
N-(3,4-dichlorophenyl)-5-methyl-2-phenyltriazole-4-carboxamide
CID 26085730
N-(4,5-dichloro-2-methoxyphenyl)-5-methyl-2-phenyltriazole-4-carboxamide
CID 154839957
methyl 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)benzoate
CID 166607583
5-methyl-2-(4-methylphenyl)triazole-4-carboxylic acid
CID 1476841
methyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate
CID 155933269
5-methyl-2-naphthalen-2-yltriazole-4-carboxylic acid
CID 22268030
methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241294
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 9490626

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of methyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate (CID 95909870) is methyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for methyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for methyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate is COC(=O)c1nn(-c2ccc(Cl)c(Cl)c2)nc1C.
What is the InChIKey of methyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is JMMHUZQEFDEMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O2/c1-6-10(11(17)18-2)15-16(14-6)7-3-4-8(12)9(13)5-7/h3-5H,1-2H3.
What are the key properties of methyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate?
methyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 286.12 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 95909870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).