2-(1,2,4-triazol-1-yl)ethyl 4-(triazol-1-yl)benzoate

C13H12N6O2 — CID 75392614

IUPAC2-(1,2,4-triazol-1-yl)ethyl 4-(triazol-1-yl)benzoate
SMILESO=C(OCCn1cncn1)c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C13H12N6O2/c20-13(21-8-7-18-10-14-9-16-18)11-1-3-12(4-2-11)19-6-5-15-17-19/h1-6,9-10H,7-8H2
InChIKeyLHZOFNPWURLKTK-UHFFFAOYSA-N
MW284.28 g/mol
LogP0.72
Rot. Bonds5

About 2-(1,2,4-triazol-1-yl)ethyl 4-(triazol-1-yl)benzoate

2-(1,2,4-triazol-1-yl)ethyl 4-(triazol-1-yl)benzoate (PubChem CID 75392614) has the molecular formula C13H12N6O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)ethyl 4-(triazol-1-yl)benzoate.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)ethyl 4-(triazol-1-yl)benzoate
PubChem CID75392614
Molecular FormulaC13H12N6O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Name2-(1,2,4-triazol-1-yl)ethyl 4-(triazol-1-yl)benzoate
SMILESO=C(OCCn1cncn1)c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C13H12N6O2/c20-13(21-8-7-18-10-14-9-16-18)11-1-3-12(4-2-11)19-6-5-15-17-19/h1-6,9-10H,7-8H2
InChIKeyLHZOFNPWURLKTK-UHFFFAOYSA-N
XLogP0.72
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[2-(1,2,4-triazol-1-yl)ethoxy]benzoate
CID 13457584
furan-3-ylmethyl 4-(triazol-1-yl)benzoate
CID 75392760
1-[4-(triazol-1-yl)phenyl]prop-2-yn-1-one
CID 141083827
1,2,4-triazol-1-ylmethyl 4-nitrobenzoate
CID 827239
2-(triazol-1-yl)ethyl 1-(3-fluorophenyl)pyrazole-4-carboxylate
CID 166334415
2-(1,2,4-triazol-1-yl)ethyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 71860815
(2-oxo-2-propan-2-yloxyethyl) 4-(1,2,4-triazol-1-yl)benzoate
CID 55479151
[4-(triazol-1-yl)phenyl] 1-methylpyrazole-4-carboxylate
CID 167914291
ethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate
CID 42063924
4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 63073725
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 9483561
4-(tetrazol-1-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
CID 31957653

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)ethyl 4-(triazol-1-yl)benzoate?
The IUPAC name of 2-(1,2,4-triazol-1-yl)ethyl 4-(triazol-1-yl)benzoate (CID 75392614) is 2-(1,2,4-triazol-1-yl)ethyl 4-(triazol-1-yl)benzoate.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)ethyl 4-(triazol-1-yl)benzoate?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)ethyl 4-(triazol-1-yl)benzoate is O=C(OCCn1cncn1)c1ccc(-n2ccnn2)cc1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)ethyl 4-(triazol-1-yl)benzoate?
The InChIKey is LHZOFNPWURLKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2/c20-13(21-8-7-18-10-14-9-16-18)11-1-3-12(4-2-11)19-6-5-15-17-19/h1-6,9-10H,7-8H2.
What are the key properties of 2-(1,2,4-triazol-1-yl)ethyl 4-(triazol-1-yl)benzoate?
2-(1,2,4-triazol-1-yl)ethyl 4-(triazol-1-yl)benzoate has a molecular weight of 284.28 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)ethyl 4-(triazol-1-yl)benzoate is sourced from PubChem (CID 75392614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).