(4-chlorophenyl) 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate

C17H14ClN3O2 — CID 43836166

IUPAC(4-chlorophenyl) 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate
SMILESCc1ccc(-n2nnc(C(=O)Oc3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C17H14ClN3O2/c1-11-3-7-14(8-4-11)21-12(2)16(19-20-21)17(22)23-15-9-5-13(18)6-10-15/h3-10H,1-2H3
InChIKeyRETDYAVUBIEYLM-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.76
Rot. Bonds3

About (4-chlorophenyl) 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate

(4-chlorophenyl) 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate (PubChem CID 43836166) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is (4-chlorophenyl) 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate
PubChem CID43836166
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name(4-chlorophenyl) 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate
SMILESCc1ccc(-n2nnc(C(=O)Oc3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C17H14ClN3O2/c1-11-3-7-14(8-4-11)21-12(2)16(19-20-21)17(22)23-15-9-5-13(18)6-10-15/h3-10H,1-2H3
InChIKeyRETDYAVUBIEYLM-UHFFFAOYSA-N
XLogP3.76
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763975
(3-methylphenyl) 5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxylate
CID 43836206
(3-methylphenyl)methyl 1-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 42585510
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
4-chloro-1-(4-chlorophenyl)-5-methyltriazole
CID 177125096
1-(4-chlorophenyl)-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)triazole-4-carboxamide
CID 6484763
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)-5-methyltriazole-4-carboxamide
CID 46858303
5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
CID 82200952
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
N-(4-chlorophenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2141048

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate?
The IUPAC name of (4-chlorophenyl) 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate (CID 43836166) is (4-chlorophenyl) 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate?
The canonical SMILES for (4-chlorophenyl) 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate is Cc1ccc(-n2nnc(C(=O)Oc3ccc(Cl)cc3)c2C)cc1.
What is the InChIKey of (4-chlorophenyl) 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate?
The InChIKey is RETDYAVUBIEYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-11-3-7-14(8-4-11)21-12(2)16(19-20-21)17(22)23-15-9-5-13(18)6-10-15/h3-10H,1-2H3.
What are the key properties of (4-chlorophenyl) 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate?
(4-chlorophenyl) 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate has a molecular weight of 327.77 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 43836166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).