methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate

C11H11N3O2 — CID 56737284

IUPACmethyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(Cn2cnnc2)cc1
InChIInChI=1S/C11H11N3O2/c1-16-11(15)10-4-2-9(3-5-10)6-14-7-12-13-8-14/h2-5,7-8H,6H2,1H3
InChIKeyKXHNYSPBOUUGIQ-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.11
Rot. Bonds3

About methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate

methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate (PubChem CID 56737284) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
PubChem CID56737284
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Namemethyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(Cn2cnnc2)cc1
InChIInChI=1S/C11H11N3O2/c1-16-11(15)10-4-2-9(3-5-10)6-14-7-12-13-8-14/h2-5,7-8H,6H2,1H3
InChIKeyKXHNYSPBOUUGIQ-UHFFFAOYSA-N
XLogP1.11
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate
CID 96525701
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 4-(carbonochloridoyloxymethyl)benzoate
CID 54328192
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate
CID 61224361
methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
ethanol;methyl 4-(chloromethyl)benzoate
CID 175390968
methyl 4-[(3-cyclopropylpyrazol-1-yl)methyl]benzoate
CID 64778175
methyl 4-(thiomorpholin-4-ylmethyl)benzoate
CID 10106210
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate?
The IUPAC name of methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate (CID 56737284) is methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate.
What is the SMILES notation for methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate?
The canonical SMILES for methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate is COC(=O)c1ccc(Cn2cnnc2)cc1.
What is the InChIKey of methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate?
The InChIKey is KXHNYSPBOUUGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-16-11(15)10-4-2-9(3-5-10)6-14-7-12-13-8-14/h2-5,7-8H,6H2,1H3.
What are the key properties of methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate?
methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate has a molecular weight of 217.23 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate is sourced from PubChem (CID 56737284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).