3-[1-(1H-indazol-6-yl)triazol-4-yl]propanenitrile

C12H10N6 — CID 167972756

IUPAC3-[1-(1H-indazol-6-yl)triazol-4-yl]propanenitrile
SMILESN#CCCc1cn(-c2ccc3cn[nH]c3c2)nn1
InChIInChI=1S/C12H10N6/c13-5-1-2-10-8-18(17-15-10)11-4-3-9-7-14-16-12(9)6-11/h3-4,6-8H,1-2H2,(H,14,16)
InChIKeyZECAJTNMKCRLLD-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.60
Rot. Bonds3

About 3-[1-(1H-indazol-6-yl)triazol-4-yl]propanenitrile

3-[1-(1H-indazol-6-yl)triazol-4-yl]propanenitrile (PubChem CID 167972756) has the molecular formula C12H10N6 and a molecular weight of 238.25 g/mol. Its IUPAC name is 3-[1-(1H-indazol-6-yl)triazol-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(1H-indazol-6-yl)triazol-4-yl]propanenitrile
PubChem CID167972756
Molecular FormulaC12H10N6
Molecular Weight238.25 g/mol
Exact Mass238.10
IUPAC Name3-[1-(1H-indazol-6-yl)triazol-4-yl]propanenitrile
SMILESN#CCCc1cn(-c2ccc3cn[nH]c3c2)nn1
InChIInChI=1S/C12H10N6/c13-5-1-2-10-8-18(17-15-10)11-4-3-9-7-14-16-12(9)6-11/h3-4,6-8H,1-2H2,(H,14,16)
InChIKeyZECAJTNMKCRLLD-UHFFFAOYSA-N
XLogP1.60
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1H-indazol-6-yl)triazol-4-yl]propanenitrile?
The IUPAC name of 3-[1-(1H-indazol-6-yl)triazol-4-yl]propanenitrile (CID 167972756) is 3-[1-(1H-indazol-6-yl)triazol-4-yl]propanenitrile.
What is the SMILES notation for 3-[1-(1H-indazol-6-yl)triazol-4-yl]propanenitrile?
The canonical SMILES for 3-[1-(1H-indazol-6-yl)triazol-4-yl]propanenitrile is N#CCCc1cn(-c2ccc3cn[nH]c3c2)nn1.
What is the InChIKey of 3-[1-(1H-indazol-6-yl)triazol-4-yl]propanenitrile?
The InChIKey is ZECAJTNMKCRLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6/c13-5-1-2-10-8-18(17-15-10)11-4-3-9-7-14-16-12(9)6-11/h3-4,6-8H,1-2H2,(H,14,16).
What are the key properties of 3-[1-(1H-indazol-6-yl)triazol-4-yl]propanenitrile?
3-[1-(1H-indazol-6-yl)triazol-4-yl]propanenitrile has a molecular weight of 238.25 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1H-indazol-6-yl)triazol-4-yl]propanenitrile is sourced from PubChem (CID 167972756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).