2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]ethyl acetate

C17H19N7O3 — CID 71718561

IUPAC2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1cc(C(=O)NCc2cn(Cc3ccccc3)nn2)nn1
InChIInChI=1S/C17H19N7O3/c1-13(25)27-8-7-23-12-16(20-22-23)17(26)18-9-15-11-24(21-19-15)10-14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3,(H,18,26)
InChIKeyGONRGPWBMPLQJH-UHFFFAOYSA-N
MW369.39 g/mol
LogP0.41
Rot. Bonds8

About 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]ethyl acetate

2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]ethyl acetate (PubChem CID 71718561) has the molecular formula C17H19N7O3 and a molecular weight of 369.39 g/mol. Its IUPAC name is 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]ethyl acetate
PubChem CID71718561
Molecular FormulaC17H19N7O3
Molecular Weight369.39 g/mol
Exact Mass369.15
IUPAC Name2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1cc(C(=O)NCc2cn(Cc3ccccc3)nn2)nn1
InChIInChI=1S/C17H19N7O3/c1-13(25)27-8-7-23-12-16(20-22-23)17(26)18-9-15-11-24(21-19-15)10-14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3,(H,18,26)
InChIKeyGONRGPWBMPLQJH-UHFFFAOYSA-N
XLogP0.41
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]ethyl acetate (CID 71718561) is 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]ethyl acetate is CC(=O)OCCn1cc(C(=O)NCc2cn(Cc3ccccc3)nn2)nn1.
What is the InChIKey of 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]ethyl acetate?
The InChIKey is GONRGPWBMPLQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O3/c1-13(25)27-8-7-23-12-16(20-22-23)17(26)18-9-15-11-24(21-19-15)10-14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3,(H,18,26).
What are the key properties of 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]ethyl acetate?
2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]ethyl acetate has a molecular weight of 369.39 g/mol, XLogP of 0.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]ethyl acetate is sourced from PubChem (CID 71718561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).