benzyl 4-(1H-1,2,4-triazol-5-ylmethyl)benzoate

C17H15N3O2 — CID 164875489

IUPACbenzyl 4-(1H-1,2,4-triazol-5-ylmethyl)benzoate
SMILESO=C(OCc1ccccc1)c1ccc(Cc2ncn[nH]2)cc1
InChIInChI=1S/C17H15N3O2/c21-17(22-11-14-4-2-1-3-5-14)15-8-6-13(7-9-15)10-16-18-12-19-20-16/h1-9,12H,10-11H2,(H,18,19,20)
InChIKeyGIRBVGNFICEJJD-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.75
Rot. Bonds5

About benzyl 4-(1H-1,2,4-triazol-5-ylmethyl)benzoate

benzyl 4-(1H-1,2,4-triazol-5-ylmethyl)benzoate (PubChem CID 164875489) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is benzyl 4-(1H-1,2,4-triazol-5-ylmethyl)benzoate.

Molecular Properties

Compound Namebenzyl 4-(1H-1,2,4-triazol-5-ylmethyl)benzoate
PubChem CID164875489
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Namebenzyl 4-(1H-1,2,4-triazol-5-ylmethyl)benzoate
SMILESO=C(OCc1ccccc1)c1ccc(Cc2ncn[nH]2)cc1
InChIInChI=1S/C17H15N3O2/c21-17(22-11-14-4-2-1-3-5-14)15-8-6-13(7-9-15)10-16-18-12-19-20-16/h1-9,12H,10-11H2,(H,18,19,20)
InChIKeyGIRBVGNFICEJJD-UHFFFAOYSA-N
XLogP2.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(1H-1,2,4-triazol-5-ylmethyl)benzoate?
The IUPAC name of benzyl 4-(1H-1,2,4-triazol-5-ylmethyl)benzoate (CID 164875489) is benzyl 4-(1H-1,2,4-triazol-5-ylmethyl)benzoate.
What is the SMILES notation for benzyl 4-(1H-1,2,4-triazol-5-ylmethyl)benzoate?
The canonical SMILES for benzyl 4-(1H-1,2,4-triazol-5-ylmethyl)benzoate is O=C(OCc1ccccc1)c1ccc(Cc2ncn[nH]2)cc1.
What is the InChIKey of benzyl 4-(1H-1,2,4-triazol-5-ylmethyl)benzoate?
The InChIKey is GIRBVGNFICEJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c21-17(22-11-14-4-2-1-3-5-14)15-8-6-13(7-9-15)10-16-18-12-19-20-16/h1-9,12H,10-11H2,(H,18,19,20).
What are the key properties of benzyl 4-(1H-1,2,4-triazol-5-ylmethyl)benzoate?
benzyl 4-(1H-1,2,4-triazol-5-ylmethyl)benzoate has a molecular weight of 293.33 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(1H-1,2,4-triazol-5-ylmethyl)benzoate is sourced from PubChem (CID 164875489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).