2-(4-formylhexyl)-1,2,4-triazole-3-carbonitrile

C10H14N4O — CID 87814902

IUPAC2-(4-formylhexyl)-1,2,4-triazole-3-carbonitrile
SMILESCCC(C=O)CCCn1ncnc1C#N
InChIInChI=1S/C10H14N4O/c1-2-9(7-15)4-3-5-14-10(6-11)12-8-13-14/h7-9H,2-5H2,1H3
InChIKeyMZJZNFNVEHYABP-UHFFFAOYSA-N
MW206.25 g/mol
LogP1.16
Rot. Bonds6

About 2-(4-formylhexyl)-1,2,4-triazole-3-carbonitrile

2-(4-formylhexyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 87814902) has the molecular formula C10H14N4O and a molecular weight of 206.25 g/mol. Its IUPAC name is 2-(4-formylhexyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name2-(4-formylhexyl)-1,2,4-triazole-3-carbonitrile
PubChem CID87814902
Molecular FormulaC10H14N4O
Molecular Weight206.25 g/mol
Exact Mass206.12
IUPAC Name2-(4-formylhexyl)-1,2,4-triazole-3-carbonitrile
SMILESCCC(C=O)CCCn1ncnc1C#N
InChIInChI=1S/C10H14N4O/c1-2-9(7-15)4-3-5-14-10(6-11)12-8-13-14/h7-9H,2-5H2,1H3
InChIKeyMZJZNFNVEHYABP-UHFFFAOYSA-N
XLogP1.16
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-formylhexyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 2-(4-formylhexyl)-1,2,4-triazole-3-carbonitrile (CID 87814902) is 2-(4-formylhexyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 2-(4-formylhexyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 2-(4-formylhexyl)-1,2,4-triazole-3-carbonitrile is CCC(C=O)CCCn1ncnc1C#N.
What is the InChIKey of 2-(4-formylhexyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is MZJZNFNVEHYABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O/c1-2-9(7-15)4-3-5-14-10(6-11)12-8-13-14/h7-9H,2-5H2,1H3.
What are the key properties of 2-(4-formylhexyl)-1,2,4-triazole-3-carbonitrile?
2-(4-formylhexyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 206.25 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formylhexyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 87814902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).