(1-methylimidazol-2-yl)methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate

C17H17N5O2 — CID 75509716

IUPAC(1-methylimidazol-2-yl)methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate
SMILESCn1ccnc1COC(=O)c1ccc(-c2n[nH]c(C3CC3)n2)cc1
InChIInChI=1S/C17H17N5O2/c1-22-9-8-18-14(22)10-24-17(23)13-6-4-12(5-7-13)16-19-15(20-21-16)11-2-3-11/h4-9,11H,2-3,10H2,1H3,(H,19,20,21)
InChIKeyXXZJXCZOWNDNLL-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.44
Rot. Bonds5

About (1-methylimidazol-2-yl)methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate

(1-methylimidazol-2-yl)methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate (PubChem CID 75509716) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate
PubChem CID75509716
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name(1-methylimidazol-2-yl)methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate
SMILESCn1ccnc1COC(=O)c1ccc(-c2n[nH]c(C3CC3)n2)cc1
InChIInChI=1S/C17H17N5O2/c1-22-9-8-18-14(22)10-24-17(23)13-6-4-12(5-7-13)16-19-15(20-21-16)11-2-3-11/h4-9,11H,2-3,10H2,1H3,(H,19,20,21)
InChIKeyXXZJXCZOWNDNLL-UHFFFAOYSA-N
XLogP2.44
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate?
The IUPAC name of (1-methylimidazol-2-yl)methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate (CID 75509716) is (1-methylimidazol-2-yl)methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate.
What is the SMILES notation for (1-methylimidazol-2-yl)methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate?
The canonical SMILES for (1-methylimidazol-2-yl)methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate is Cn1ccnc1COC(=O)c1ccc(-c2n[nH]c(C3CC3)n2)cc1.
What is the InChIKey of (1-methylimidazol-2-yl)methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate?
The InChIKey is XXZJXCZOWNDNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-22-9-8-18-14(22)10-24-17(23)13-6-4-12(5-7-13)16-19-15(20-21-16)11-2-3-11/h4-9,11H,2-3,10H2,1H3,(H,19,20,21).
What are the key properties of (1-methylimidazol-2-yl)methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate?
(1-methylimidazol-2-yl)methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate has a molecular weight of 323.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)methyl 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoate is sourced from PubChem (CID 75509716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).