methyl 1-(3-cyanopropyl)-1,2,4-triazole-3-carboxylate

C8H10N4O2 — CID 78925123

IUPACmethyl 1-(3-cyanopropyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CCCC#N)n1
InChIInChI=1S/C8H10N4O2/c1-14-8(13)7-10-6-12(11-7)5-3-2-4-9/h6H,2-3,5H2,1H3
InChIKeyQUJQCDWSESPMLO-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.37
Rot. Bonds4

About methyl 1-(3-cyanopropyl)-1,2,4-triazole-3-carboxylate

methyl 1-(3-cyanopropyl)-1,2,4-triazole-3-carboxylate (PubChem CID 78925123) has the molecular formula C8H10N4O2 and a molecular weight of 194.19 g/mol. Its IUPAC name is methyl 1-(3-cyanopropyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-cyanopropyl)-1,2,4-triazole-3-carboxylate
PubChem CID78925123
Molecular FormulaC8H10N4O2
Molecular Weight194.19 g/mol
Exact Mass194.08
IUPAC Namemethyl 1-(3-cyanopropyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CCCC#N)n1
InChIInChI=1S/C8H10N4O2/c1-14-8(13)7-10-6-12(11-7)5-3-2-4-9/h6H,2-3,5H2,1H3
InChIKeyQUJQCDWSESPMLO-UHFFFAOYSA-N
XLogP0.37
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-cyanopropyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-(3-cyanopropyl)-1,2,4-triazole-3-carboxylate (CID 78925123) is methyl 1-(3-cyanopropyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-(3-cyanopropyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-(3-cyanopropyl)-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(CCCC#N)n1.
What is the InChIKey of methyl 1-(3-cyanopropyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is QUJQCDWSESPMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2/c1-14-8(13)7-10-6-12(11-7)5-3-2-4-9/h6H,2-3,5H2,1H3.
What are the key properties of methyl 1-(3-cyanopropyl)-1,2,4-triazole-3-carboxylate?
methyl 1-(3-cyanopropyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 194.19 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-cyanopropyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 78925123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).