2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile

C13H14N4O3 — CID 50877473

IUPAC2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile
SMILESCOc1cc(-c2n[nH]c(CC#N)n2)cc(OC)c1OC
InChIInChI=1S/C13H14N4O3/c1-18-9-6-8(7-10(19-2)12(9)20-3)13-15-11(4-5-14)16-17-13/h6-7H,4H2,1-3H3,(H,15,16,17)
InChIKeyJCDKPKGRVMMALF-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.56
Rot. Bonds5

About 2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile

2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile (PubChem CID 50877473) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile
PubChem CID50877473
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile
SMILESCOc1cc(-c2n[nH]c(CC#N)n2)cc(OC)c1OC
InChIInChI=1S/C13H14N4O3/c1-18-9-6-8(7-10(19-2)12(9)20-3)13-15-11(4-5-14)16-17-13/h6-7H,4H2,1-3H3,(H,15,16,17)
InChIKeyJCDKPKGRVMMALF-UHFFFAOYSA-N
XLogP1.56
TPSA93.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile (CID 50877473) is 2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile is COc1cc(-c2n[nH]c(CC#N)n2)cc(OC)c1OC.
What is the InChIKey of 2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The InChIKey is JCDKPKGRVMMALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-18-9-6-8(7-10(19-2)12(9)20-3)13-15-11(4-5-14)16-17-13/h6-7H,4H2,1-3H3,(H,15,16,17).
What are the key properties of 2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile?
2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile has a molecular weight of 274.28 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile is sourced from PubChem (CID 50877473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).