(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 4-methoxybenzoate

C15H17N3O3 — CID 75399835

IUPAC(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2nnc(C)n2C2CC2)cc1
InChIInChI=1S/C15H17N3O3/c1-10-16-17-14(18(10)12-5-6-12)9-21-15(19)11-3-7-13(20-2)8-4-11/h3-4,7-8,12H,5-6,9H2,1-2H3
InChIKeyKGRYDINLYRAVFI-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.29
Rot. Bonds5

About (4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 4-methoxybenzoate

(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 4-methoxybenzoate (PubChem CID 75399835) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is (4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 4-methoxybenzoate.

Molecular Properties

Compound Name(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 4-methoxybenzoate
PubChem CID75399835
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2nnc(C)n2C2CC2)cc1
InChIInChI=1S/C15H17N3O3/c1-10-16-17-14(18(10)12-5-6-12)9-21-15(19)11-3-7-13(20-2)8-4-11/h3-4,7-8,12H,5-6,9H2,1-2H3
InChIKeyKGRYDINLYRAVFI-UHFFFAOYSA-N
XLogP2.29
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 4-methoxybenzoate?
The IUPAC name of (4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 4-methoxybenzoate (CID 75399835) is (4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 4-methoxybenzoate.
What is the SMILES notation for (4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 4-methoxybenzoate?
The canonical SMILES for (4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 4-methoxybenzoate is COc1ccc(C(=O)OCc2nnc(C)n2C2CC2)cc1.
What is the InChIKey of (4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 4-methoxybenzoate?
The InChIKey is KGRYDINLYRAVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-16-17-14(18(10)12-5-6-12)9-21-15(19)11-3-7-13(20-2)8-4-11/h3-4,7-8,12H,5-6,9H2,1-2H3.
What are the key properties of (4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 4-methoxybenzoate?
(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 4-methoxybenzoate has a molecular weight of 287.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 4-methoxybenzoate is sourced from PubChem (CID 75399835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).