1-[2-[bis(cyanomethyl)amino]ethyl]triazole-4-carbohydrazide

C9H12N8O — CID 63569212

IUPAC1-[2-[bis(cyanomethyl)amino]ethyl]triazole-4-carbohydrazide
SMILESN#CCN(CC#N)CCn1cc(C(=O)NN)nn1
InChIInChI=1S/C9H12N8O/c10-1-3-16(4-2-11)5-6-17-7-8(14-15-17)9(18)13-12/h7H,3-6,12H2,(H,13,18)
InChIKeyVTQLUUYUWWVXCC-UHFFFAOYSA-N
MW248.25 g/mol
LogP-1.77
Rot. Bonds6

About 1-[2-[bis(cyanomethyl)amino]ethyl]triazole-4-carbohydrazide

1-[2-[bis(cyanomethyl)amino]ethyl]triazole-4-carbohydrazide (PubChem CID 63569212) has the molecular formula C9H12N8O and a molecular weight of 248.25 g/mol. Its IUPAC name is 1-[2-[bis(cyanomethyl)amino]ethyl]triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-[2-[bis(cyanomethyl)amino]ethyl]triazole-4-carbohydrazide
PubChem CID63569212
Molecular FormulaC9H12N8O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name1-[2-[bis(cyanomethyl)amino]ethyl]triazole-4-carbohydrazide
SMILESN#CCN(CC#N)CCn1cc(C(=O)NN)nn1
InChIInChI=1S/C9H12N8O/c10-1-3-16(4-2-11)5-6-17-7-8(14-15-17)9(18)13-12/h7H,3-6,12H2,(H,13,18)
InChIKeyVTQLUUYUWWVXCC-UHFFFAOYSA-N
XLogP-1.77
TPSA136.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 5-1.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-(dimethylamino)ethyl-propylamino]ethyl]triazole-4-carbohydrazide
CID 63584216
1-[2-[2-cyanopropyl(methyl)amino]ethyl]triazole-4-carbohydrazide
CID 63583580
1-[2-[benzyl(ethyl)amino]ethyl]triazole-4-carbohydrazide
CID 63573811
1-[2-[propan-2-yl(propyl)amino]ethyl]triazole-4-carbohydrazide
CID 63574218
1-[2-[cyclobutylmethyl(ethyl)amino]ethyl]triazole-4-carbohydrazide
CID 107402406
1-[2-[methyl(2-methylsulfonylethyl)amino]ethyl]triazole-4-carbohydrazide
CID 79859256
1-(2-methoxyethyl)triazole-4-carbohydrazide
CID 63587191
1-[2-(4-methoxy-N-methylanilino)ethyl]triazole-4-carbohydrazide
CID 63584927
1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]triazole-4-carbohydrazide
CID 55214989
1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazole-4-carbohydrazide
CID 63578074
1-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide
CID 107772080
1-[2-(N-ethyl-2-fluoroanilino)ethyl]triazole-4-carbohydrazide
CID 63583992

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(cyanomethyl)amino]ethyl]triazole-4-carbohydrazide?
The IUPAC name of 1-[2-[bis(cyanomethyl)amino]ethyl]triazole-4-carbohydrazide (CID 63569212) is 1-[2-[bis(cyanomethyl)amino]ethyl]triazole-4-carbohydrazide.
What is the SMILES notation for 1-[2-[bis(cyanomethyl)amino]ethyl]triazole-4-carbohydrazide?
The canonical SMILES for 1-[2-[bis(cyanomethyl)amino]ethyl]triazole-4-carbohydrazide is N#CCN(CC#N)CCn1cc(C(=O)NN)nn1.
What is the InChIKey of 1-[2-[bis(cyanomethyl)amino]ethyl]triazole-4-carbohydrazide?
The InChIKey is VTQLUUYUWWVXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N8O/c10-1-3-16(4-2-11)5-6-17-7-8(14-15-17)9(18)13-12/h7H,3-6,12H2,(H,13,18).
What are the key properties of 1-[2-[bis(cyanomethyl)amino]ethyl]triazole-4-carbohydrazide?
1-[2-[bis(cyanomethyl)amino]ethyl]triazole-4-carbohydrazide has a molecular weight of 248.25 g/mol, XLogP of -1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(cyanomethyl)amino]ethyl]triazole-4-carbohydrazide is sourced from PubChem (CID 63569212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).