5-[1-(1,3-benzodioxol-5-yl)indol-6-yl]-2H-triazole-4-carbonitrile

C18H11N5O2 — CID 122478875

IUPAC5-[1-(1,3-benzodioxol-5-yl)indol-6-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc2ccn(-c3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C18H11N5O2/c19-9-14-18(21-22-20-14)12-2-1-11-5-6-23(15(11)7-12)13-3-4-16-17(8-13)25-10-24-16/h1-8H,10H2,(H,20,21,22)
InChIKeyBCIMEBXLIGDEED-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.02
Rot. Bonds2

About 5-[1-(1,3-benzodioxol-5-yl)indol-6-yl]-2H-triazole-4-carbonitrile

5-[1-(1,3-benzodioxol-5-yl)indol-6-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478875) has the molecular formula C18H11N5O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is 5-[1-(1,3-benzodioxol-5-yl)indol-6-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[1-(1,3-benzodioxol-5-yl)indol-6-yl]-2H-triazole-4-carbonitrile
PubChem CID122478875
Molecular FormulaC18H11N5O2
Molecular Weight329.32 g/mol
Exact Mass329.09
IUPAC Name5-[1-(1,3-benzodioxol-5-yl)indol-6-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc2ccn(-c3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C18H11N5O2/c19-9-14-18(21-22-20-14)12-2-1-11-5-6-23(15(11)7-12)13-3-4-16-17(8-13)25-10-24-16/h1-8H,10H2,(H,20,21,22)
InChIKeyBCIMEBXLIGDEED-UHFFFAOYSA-N
XLogP3.02
TPSA88.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)indol-6-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)indol-6-yl]-2H-triazole-4-carbonitrile (CID 122478875) is 5-[1-(1,3-benzodioxol-5-yl)indol-6-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[1-(1,3-benzodioxol-5-yl)indol-6-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[1-(1,3-benzodioxol-5-yl)indol-6-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1ccc2ccn(-c3ccc4c(c3)OCO4)c2c1.
What is the InChIKey of 5-[1-(1,3-benzodioxol-5-yl)indol-6-yl]-2H-triazole-4-carbonitrile?
The InChIKey is BCIMEBXLIGDEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5O2/c19-9-14-18(21-22-20-14)12-2-1-11-5-6-23(15(11)7-12)13-3-4-16-17(8-13)25-10-24-16/h1-8H,10H2,(H,20,21,22).
What are the key properties of 5-[1-(1,3-benzodioxol-5-yl)indol-6-yl]-2H-triazole-4-carbonitrile?
5-[1-(1,3-benzodioxol-5-yl)indol-6-yl]-2H-triazole-4-carbonitrile has a molecular weight of 329.32 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3-benzodioxol-5-yl)indol-6-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).