1-(azetidin-3-yl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide

C11H12N6O — CID 114208752

IUPAC1-(azetidin-3-yl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide
SMILESC#CCN(CC#N)C(=O)c1cn(C2CNC2)nn1
InChIInChI=1S/C11H12N6O/c1-2-4-16(5-3-12)11(18)10-8-17(15-14-10)9-6-13-7-9/h1,8-9,13H,4-7H2
InChIKeyKUWOPEZDQQEVAT-UHFFFAOYSA-N
MW244.26 g/mol
LogP-0.98
Rot. Bonds4

About 1-(azetidin-3-yl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide

1-(azetidin-3-yl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide (PubChem CID 114208752) has the molecular formula C11H12N6O and a molecular weight of 244.26 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(azetidin-3-yl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide
PubChem CID114208752
Molecular FormulaC11H12N6O
Molecular Weight244.26 g/mol
Exact Mass244.11
IUPAC Name1-(azetidin-3-yl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide
SMILESC#CCN(CC#N)C(=O)c1cn(C2CNC2)nn1
InChIInChI=1S/C11H12N6O/c1-2-4-16(5-3-12)11(18)10-8-17(15-14-10)9-6-13-7-9/h1,8-9,13H,4-7H2
InChIKeyKUWOPEZDQQEVAT-UHFFFAOYSA-N
XLogP-0.98
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide?
The IUPAC name of 1-(azetidin-3-yl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide (CID 114208752) is 1-(azetidin-3-yl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide.
What is the SMILES notation for 1-(azetidin-3-yl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide?
The canonical SMILES for 1-(azetidin-3-yl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide is C#CCN(CC#N)C(=O)c1cn(C2CNC2)nn1.
What is the InChIKey of 1-(azetidin-3-yl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide?
The InChIKey is KUWOPEZDQQEVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O/c1-2-4-16(5-3-12)11(18)10-8-17(15-14-10)9-6-13-7-9/h1,8-9,13H,4-7H2.
What are the key properties of 1-(azetidin-3-yl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide?
1-(azetidin-3-yl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide has a molecular weight of 244.26 g/mol, XLogP of -0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide is sourced from PubChem (CID 114208752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).