(2-methyl-1,2,4-triazol-3-yl)methyl 4-methylbenzoate

C12H13N3O2 — CID 71849931

IUPAC(2-methyl-1,2,4-triazol-3-yl)methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2ncnn2C)cc1
InChIInChI=1S/C12H13N3O2/c1-9-3-5-10(6-4-9)12(16)17-7-11-13-8-14-15(11)2/h3-6,8H,7H2,1-2H3
InChIKeyCEXIEVPPSRNOJO-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.48
Rot. Bonds3

About (2-methyl-1,2,4-triazol-3-yl)methyl 4-methylbenzoate

(2-methyl-1,2,4-triazol-3-yl)methyl 4-methylbenzoate (PubChem CID 71849931) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is (2-methyl-1,2,4-triazol-3-yl)methyl 4-methylbenzoate.

Molecular Properties

Compound Name(2-methyl-1,2,4-triazol-3-yl)methyl 4-methylbenzoate
PubChem CID71849931
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name(2-methyl-1,2,4-triazol-3-yl)methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2ncnn2C)cc1
InChIInChI=1S/C12H13N3O2/c1-9-3-5-10(6-4-9)12(16)17-7-11-13-8-14-15(11)2/h3-6,8H,7H2,1-2H3
InChIKeyCEXIEVPPSRNOJO-UHFFFAOYSA-N
XLogP1.48
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzoate
CID 65416220
4-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide
CID 107656207
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
(3,5-dioxo-1,2,4-triazin-2-yl)methyl 4-methylbenzoate
CID 12774888
2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 82826501
1-[4-(2-aminoethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 116577742
2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]oxyacetamide
CID 112673660
(4-tert-butylphenyl)methyl 4-methylbenzoate
CID 926039
2-oxoethyl 4-methylbenzoate
CID 58288903
1-(4-amino-3-chlorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 116581918
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,2,4-triazol-3-yl)methyl 4-methylbenzoate?
The IUPAC name of (2-methyl-1,2,4-triazol-3-yl)methyl 4-methylbenzoate (CID 71849931) is (2-methyl-1,2,4-triazol-3-yl)methyl 4-methylbenzoate.
What is the SMILES notation for (2-methyl-1,2,4-triazol-3-yl)methyl 4-methylbenzoate?
The canonical SMILES for (2-methyl-1,2,4-triazol-3-yl)methyl 4-methylbenzoate is Cc1ccc(C(=O)OCc2ncnn2C)cc1.
What is the InChIKey of (2-methyl-1,2,4-triazol-3-yl)methyl 4-methylbenzoate?
The InChIKey is CEXIEVPPSRNOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-9-3-5-10(6-4-9)12(16)17-7-11-13-8-14-15(11)2/h3-6,8H,7H2,1-2H3.
What are the key properties of (2-methyl-1,2,4-triazol-3-yl)methyl 4-methylbenzoate?
(2-methyl-1,2,4-triazol-3-yl)methyl 4-methylbenzoate has a molecular weight of 231.26 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,2,4-triazol-3-yl)methyl 4-methylbenzoate is sourced from PubChem (CID 71849931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).