(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl 4-(methoxymethyl)benzoate

C16H21N3O3 — CID 71906095

IUPAC(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl 4-(methoxymethyl)benzoate
SMILESCCCn1c(C)nnc1COC(=O)c1ccc(COC)cc1
InChIInChI=1S/C16H21N3O3/c1-4-9-19-12(2)17-18-15(19)11-22-16(20)14-7-5-13(6-8-14)10-21-3/h5-8H,4,9-11H2,1-3H3
InChIKeyXEGHSZIBGAWJDK-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.50
Rot. Bonds7

About (5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl 4-(methoxymethyl)benzoate

(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl 4-(methoxymethyl)benzoate (PubChem CID 71906095) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl 4-(methoxymethyl)benzoate.

Molecular Properties

Compound Name(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl 4-(methoxymethyl)benzoate
PubChem CID71906095
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl 4-(methoxymethyl)benzoate
SMILESCCCn1c(C)nnc1COC(=O)c1ccc(COC)cc1
InChIInChI=1S/C16H21N3O3/c1-4-9-19-12(2)17-18-15(19)11-22-16(20)14-7-5-13(6-8-14)10-21-3/h5-8H,4,9-11H2,1-3H3
InChIKeyXEGHSZIBGAWJDK-UHFFFAOYSA-N
XLogP2.50
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl 4-(methoxymethyl)benzoate?
The IUPAC name of (5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl 4-(methoxymethyl)benzoate (CID 71906095) is (5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl 4-(methoxymethyl)benzoate.
What is the SMILES notation for (5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl 4-(methoxymethyl)benzoate?
The canonical SMILES for (5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl 4-(methoxymethyl)benzoate is CCCn1c(C)nnc1COC(=O)c1ccc(COC)cc1.
What is the InChIKey of (5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl 4-(methoxymethyl)benzoate?
The InChIKey is XEGHSZIBGAWJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-4-9-19-12(2)17-18-15(19)11-22-16(20)14-7-5-13(6-8-14)10-21-3/h5-8H,4,9-11H2,1-3H3.
What are the key properties of (5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl 4-(methoxymethyl)benzoate?
(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl 4-(methoxymethyl)benzoate has a molecular weight of 303.36 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl 4-(methoxymethyl)benzoate is sourced from PubChem (CID 71906095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).