methyl 5-(3,4-dimethylphenyl)-2H-triazole-4-carboxylate

C12H13N3O2 — CID 121003420

IUPACmethyl 5-(3,4-dimethylphenyl)-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]nc1-c1ccc(C)c(C)c1
InChIInChI=1S/C12H13N3O2/c1-7-4-5-9(6-8(7)2)10-11(12(16)17-3)14-15-13-10/h4-6H,1-3H3,(H,13,14,15)
InChIKeyYGLYQGRKYCKBCS-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.88
Rot. Bonds2

About methyl 5-(3,4-dimethylphenyl)-2H-triazole-4-carboxylate

methyl 5-(3,4-dimethylphenyl)-2H-triazole-4-carboxylate (PubChem CID 121003420) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 5-(3,4-dimethylphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,4-dimethylphenyl)-2H-triazole-4-carboxylate
PubChem CID121003420
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Namemethyl 5-(3,4-dimethylphenyl)-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]nc1-c1ccc(C)c(C)c1
InChIInChI=1S/C12H13N3O2/c1-7-4-5-9(6-8(7)2)10-11(12(16)17-3)14-15-13-10/h4-6H,1-3H3,(H,13,14,15)
InChIKeyYGLYQGRKYCKBCS-UHFFFAOYSA-N
XLogP1.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
methyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxybenzoate
CID 169402123
methyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-hydroxybenzoate
CID 169402146
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
5-(3-bromo-4-methylphenyl)-2H-triazole-4-carboxamide
CID 169402148
ethyl 5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxylate
CID 169401628
ethyl 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxylate
CID 169400053
ethyl 5-[3-(3-chloropropoxy)-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401727
methyl 4-amino-3-chloro-6-(3,4-dimethylphenyl)pyridine-2-carboxylate
CID 22677522
ethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399374
ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400179
ethyl 5-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400026

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,4-dimethylphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of methyl 5-(3,4-dimethylphenyl)-2H-triazole-4-carboxylate (CID 121003420) is methyl 5-(3,4-dimethylphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(3,4-dimethylphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for methyl 5-(3,4-dimethylphenyl)-2H-triazole-4-carboxylate is COC(=O)c1n[nH]nc1-c1ccc(C)c(C)c1.
What is the InChIKey of methyl 5-(3,4-dimethylphenyl)-2H-triazole-4-carboxylate?
The InChIKey is YGLYQGRKYCKBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-7-4-5-9(6-8(7)2)10-11(12(16)17-3)14-15-13-10/h4-6H,1-3H3,(H,13,14,15).
What are the key properties of methyl 5-(3,4-dimethylphenyl)-2H-triazole-4-carboxylate?
methyl 5-(3,4-dimethylphenyl)-2H-triazole-4-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,4-dimethylphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 121003420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).