5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile

C10H6N4O2 — CID 6411540

IUPAC5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C10H6N4O2/c11-4-7-10(13-14-12-7)6-1-2-8-9(3-6)16-5-15-8/h1-3H,5H2,(H,12,13,14)
InChIKeyRDXWPRDPEMUJLE-UHFFFAOYSA-N
MW214.18 g/mol
LogP1.07
Rot. Bonds1

About 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile

5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile (PubChem CID 6411540) has the molecular formula C10H6N4O2 and a molecular weight of 214.18 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile
PubChem CID6411540
Molecular FormulaC10H6N4O2
Molecular Weight214.18 g/mol
Exact Mass214.05
IUPAC Name5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C10H6N4O2/c11-4-7-10(13-14-12-7)6-1-2-8-9(3-6)16-5-15-8/h1-3H,5H2,(H,12,13,14)
InChIKeyRDXWPRDPEMUJLE-UHFFFAOYSA-N
XLogP1.07
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile (CID 6411540) is 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile?
The InChIKey is RDXWPRDPEMUJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O2/c11-4-7-10(13-14-12-7)6-1-2-8-9(3-6)16-5-15-8/h1-3H,5H2,(H,12,13,14).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile?
5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile has a molecular weight of 214.18 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile is sourced from PubChem (CID 6411540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).