1-(2-aminoethyl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide

C10H12N6O — CID 114208818

IUPAC1-(2-aminoethyl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide
SMILESC#CCN(CC#N)C(=O)c1cn(CCN)nn1
InChIInChI=1S/C10H12N6O/c1-2-5-15(6-3-11)10(17)9-8-16(7-4-12)14-13-9/h1,8H,4-7,12H2
InChIKeyXCRAZSMTOPXXIP-UHFFFAOYSA-N
MW232.25 g/mol
LogP-1.16
Rot. Bonds5

About 1-(2-aminoethyl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide

1-(2-aminoethyl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide (PubChem CID 114208818) has the molecular formula C10H12N6O and a molecular weight of 232.25 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide
PubChem CID114208818
Molecular FormulaC10H12N6O
Molecular Weight232.25 g/mol
Exact Mass232.11
IUPAC Name1-(2-aminoethyl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide
SMILESC#CCN(CC#N)C(=O)c1cn(CCN)nn1
InChIInChI=1S/C10H12N6O/c1-2-5-15(6-3-11)10(17)9-8-16(7-4-12)14-13-9/h1,8H,4-7,12H2
InChIKeyXCRAZSMTOPXXIP-UHFFFAOYSA-N
XLogP-1.16
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 5-1.16
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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Related Compounds

1-Methyl-1H-1,2,3-triazole-4-carboxamide
CID 21828989
1-cyclopropyl-N-[1-(propan-2-yl)azetidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
CID 132219939
1-(Azetidin-3-YL)-4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazole
CID 79316104
N-(2-aminoethyl)-1-heptyltriazole-4-carboxamide;hydrochloride
CID 137658082
1-cyclopropyl-N-(3-(dimethylamino)propyl)-1H-1,2,3-triazole-4-carboxamide
CID 132210955
1-cyclopropyl-N-(1-methylazetidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
CID 132219936
1-cyclopropyl-N-(1-ethylazetidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
CID 132219937
1-cyclopropyl-N-(1-propylazetidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
CID 132219938
1-cyclopropyl-N-(1-cyclopropylazetidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
CID 132219940
1-cyclopropyl-N-[1-(2-methylpropyl)azetidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
CID 132219942
1-(2-aminoethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide hydrochloride
CID 165941891
N-(4-(diisopropylamino)but-2-yn-1-yl)-1-methyl-1H-1,2,3-triazole-4-carboxamide
CID 71792507

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide (CID 114208818) is 1-(2-aminoethyl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide is C#CCN(CC#N)C(=O)c1cn(CCN)nn1.
What is the InChIKey of 1-(2-aminoethyl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide?
The InChIKey is XCRAZSMTOPXXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O/c1-2-5-15(6-3-11)10(17)9-8-16(7-4-12)14-13-9/h1,8H,4-7,12H2.
What are the key properties of 1-(2-aminoethyl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide?
1-(2-aminoethyl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide has a molecular weight of 232.25 g/mol, XLogP of -1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide is sourced from PubChem (CID 114208818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).