benzyl 2-[4-(4-cyanophenyl)triazol-1-yl]acetate

C18H14N4O2 — CID 102431993

IUPACbenzyl 2-[4-(4-cyanophenyl)triazol-1-yl]acetate
SMILESN#Cc1ccc(-c2cn(CC(=O)OCc3ccccc3)nn2)cc1
InChIInChI=1S/C18H14N4O2/c19-10-14-6-8-16(9-7-14)17-11-22(21-20-17)12-18(23)24-13-15-4-2-1-3-5-15/h1-9,11H,12-13H2
InChIKeyMRPXEUGJBWXNQE-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.56
Rot. Bonds5

About benzyl 2-[4-(4-cyanophenyl)triazol-1-yl]acetate

benzyl 2-[4-(4-cyanophenyl)triazol-1-yl]acetate (PubChem CID 102431993) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is benzyl 2-[4-(4-cyanophenyl)triazol-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-(4-cyanophenyl)triazol-1-yl]acetate
PubChem CID102431993
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Namebenzyl 2-[4-(4-cyanophenyl)triazol-1-yl]acetate
SMILESN#Cc1ccc(-c2cn(CC(=O)OCc3ccccc3)nn2)cc1
InChIInChI=1S/C18H14N4O2/c19-10-14-6-8-16(9-7-14)17-11-22(21-20-17)12-18(23)24-13-15-4-2-1-3-5-15/h1-9,11H,12-13H2
InChIKeyMRPXEUGJBWXNQE-UHFFFAOYSA-N
XLogP2.56
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(4-cyanophenyl)triazol-1-yl]acetate?
The IUPAC name of benzyl 2-[4-(4-cyanophenyl)triazol-1-yl]acetate (CID 102431993) is benzyl 2-[4-(4-cyanophenyl)triazol-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-(4-cyanophenyl)triazol-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-(4-cyanophenyl)triazol-1-yl]acetate is N#Cc1ccc(-c2cn(CC(=O)OCc3ccccc3)nn2)cc1.
What is the InChIKey of benzyl 2-[4-(4-cyanophenyl)triazol-1-yl]acetate?
The InChIKey is MRPXEUGJBWXNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c19-10-14-6-8-16(9-7-14)17-11-22(21-20-17)12-18(23)24-13-15-4-2-1-3-5-15/h1-9,11H,12-13H2.
What are the key properties of benzyl 2-[4-(4-cyanophenyl)triazol-1-yl]acetate?
benzyl 2-[4-(4-cyanophenyl)triazol-1-yl]acetate has a molecular weight of 318.34 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(4-cyanophenyl)triazol-1-yl]acetate is sourced from PubChem (CID 102431993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).