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

C12H9N5 — CID 122479192

IUPAC5-(1-methylindol-3-yl)-2H-triazole-4-carbonitrile
SMILESCn1cc(-c2n[nH]nc2C#N)c2ccccc21
InChIInChI=1S/C12H9N5/c1-17-7-9(8-4-2-3-5-11(8)17)12-10(6-13)14-16-15-12/h2-5,7H,1H3,(H,14,15,16)
InChIKeySBCZQPUFKNJVBA-UHFFFAOYSA-N
MW223.24 g/mol
LogP1.84
Rot. Bonds1

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

5-(1-methylindol-3-yl)-2H-triazole-4-carbonitrile (PubChem CID 122479192) has the molecular formula C12H9N5 and a molecular weight of 223.24 g/mol. Its IUPAC name is 5-(1-methylindol-3-yl)-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(1-methylindol-3-yl)-2H-triazole-4-carbonitrile
PubChem CID122479192
Molecular FormulaC12H9N5
Molecular Weight223.24 g/mol
Exact Mass223.09
IUPAC Name5-(1-methylindol-3-yl)-2H-triazole-4-carbonitrile
SMILESCn1cc(-c2n[nH]nc2C#N)c2ccccc21
InChIInChI=1S/C12H9N5/c1-17-7-9(8-4-2-3-5-11(8)17)12-10(6-13)14-16-15-12/h2-5,7H,1H3,(H,14,15,16)
InChIKeySBCZQPUFKNJVBA-UHFFFAOYSA-N
XLogP1.84
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylindol-3-yl)-2H-triazole-4-carbonitrile?
The IUPAC name of 5-(1-methylindol-3-yl)-2H-triazole-4-carbonitrile (CID 122479192) is 5-(1-methylindol-3-yl)-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-(1-methylindol-3-yl)-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-(1-methylindol-3-yl)-2H-triazole-4-carbonitrile is Cn1cc(-c2n[nH]nc2C#N)c2ccccc21.
What is the InChIKey of 5-(1-methylindol-3-yl)-2H-triazole-4-carbonitrile?
The InChIKey is SBCZQPUFKNJVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5/c1-17-7-9(8-4-2-3-5-11(8)17)12-10(6-13)14-16-15-12/h2-5,7H,1H3,(H,14,15,16).
What are the key properties of 5-(1-methylindol-3-yl)-2H-triazole-4-carbonitrile?
5-(1-methylindol-3-yl)-2H-triazole-4-carbonitrile has a molecular weight of 223.24 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylindol-3-yl)-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).