methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate

C12H12ClN3O2 — CID 59583410

IUPACmethyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2cccc(Cl)c2)c1C
InChIInChI=1S/C12H12ClN3O2/c1-8-11(12(17)18-2)14-15-16(8)7-9-4-3-5-10(13)6-9/h3-6H,7H2,1-2H3
InChIKeyYIBPZIGJLOHFGJ-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.07
Rot. Bonds3

About methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate

methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate (PubChem CID 59583410) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
PubChem CID59583410
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Namemethyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2cccc(Cl)c2)c1C
InChIInChI=1S/C12H12ClN3O2/c1-8-11(12(17)18-2)14-15-16(8)7-9-4-3-5-10(13)6-9/h3-6H,7H2,1-2H3
InChIKeyYIBPZIGJLOHFGJ-UHFFFAOYSA-N
XLogP2.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-chlorophenyl)methyl]-5-methyltriazol-4-amine
CID 79542116
5-amino-1-[(3-chlorophenyl)methyl]-N-(4-ethylphenyl)triazole-4-carboxamide
CID 7386062
methyl 5-chloro-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 170267219
1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 56769199
methyl 5-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]triazole-4-carboxylate
CID 102646233
1-[(3,5-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603167
2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 103112934
methyl 5-methyl-1-[(2-phenylphenyl)methyl]triazole-4-carboxylate
CID 59583407
5-amino-1-[(3-chlorophenyl)methyl]-N-(2-ethoxyphenyl)triazole-4-carboxamide
CID 18578884
3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid
CID 82204374
methyl 4-[[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoate
CID 19411591
5-amino-1-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)triazole-4-carboxamide
CID 2134328

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate (CID 59583410) is methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate is COC(=O)c1nnn(Cc2cccc(Cl)c2)c1C.
What is the InChIKey of methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate?
The InChIKey is YIBPZIGJLOHFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-8-11(12(17)18-2)14-15-16(8)7-9-4-3-5-10(13)6-9/h3-6H,7H2,1-2H3.
What are the key properties of methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate?
methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate has a molecular weight of 265.70 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 59583410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).