3-methyliodanuidyl-6-(1-methyltriazol-4-yl)-3-azabicyclo[3.1.0]hexane

C9H14IN4- — CID 176692654

IUPAC3-methyliodanuidyl-6-(1-methyltriazol-4-yl)-3-azabicyclo[3.1.0]hexane
SMILESC[I-]N1CC2C(C1)C2c1cn(C)nn1
InChIInChI=1S/C9H14IN4/c1-10-14-3-6-7(4-14)9(6)8-5-13(2)12-11-8/h5-7,9H,3-4H2,1-2H3/q-1
InChIKeyDTHFMJHPKXEQRR-UHFFFAOYSA-N
MW305.14 g/mol
LogP-2.91
Rot. Bonds2

About 3-methyliodanuidyl-6-(1-methyltriazol-4-yl)-3-azabicyclo[3.1.0]hexane

3-methyliodanuidyl-6-(1-methyltriazol-4-yl)-3-azabicyclo[3.1.0]hexane (PubChem CID 176692654) has the molecular formula C9H14IN4- and a molecular weight of 305.14 g/mol. Its IUPAC name is 3-methyliodanuidyl-6-(1-methyltriazol-4-yl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-methyliodanuidyl-6-(1-methyltriazol-4-yl)-3-azabicyclo[3.1.0]hexane
PubChem CID176692654
Molecular FormulaC9H14IN4-
Molecular Weight305.14 g/mol
Exact Mass305.03
IUPAC Name3-methyliodanuidyl-6-(1-methyltriazol-4-yl)-3-azabicyclo[3.1.0]hexane
SMILESC[I-]N1CC2C(C1)C2c1cn(C)nn1
InChIInChI=1S/C9H14IN4/c1-10-14-3-6-7(4-14)9(6)8-5-13(2)12-11-8/h5-7,9H,3-4H2,1-2H3/q-1
InChIKeyDTHFMJHPKXEQRR-UHFFFAOYSA-N
XLogP-2.91
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 5-2.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(1-methyltriazol-4-yl)-1,3-thiazolidine
CID 130599104
4-(1-methyltriazol-4-yl)piperidine-2,6-dione
CID 130599132
N-methyl-1-[2-(1-methyltriazol-4-yl)cyclopropyl]methanamine
CID 130599121
4-(3-chlorocycloheptyl)-1-methyltriazole
CID 130603192
1-methyl-4-[(3R)-oxan-3-yl]triazole
CID 164914057
3-[2-(1-methyltriazol-4-yl)cyclopropyl]-3-oxopropanal
CID 129023893
(E)-3-(dimethylamino)-2-[2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]prop-2-enoic acid
CID 135343929
2-(1-methyltriazol-4-yl)oxan-4-ol
CID 130599146
(2S)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-one
CID 164725953
2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-one
CID 175903666
4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-methyltriazole
CID 130599217
2-(1-methyltriazol-4-yl)morpholine-3,5-dione
CID 154633985

Frequently Asked Questions

What is the IUPAC name of 3-methyliodanuidyl-6-(1-methyltriazol-4-yl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-methyliodanuidyl-6-(1-methyltriazol-4-yl)-3-azabicyclo[3.1.0]hexane (CID 176692654) is 3-methyliodanuidyl-6-(1-methyltriazol-4-yl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-methyliodanuidyl-6-(1-methyltriazol-4-yl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-methyliodanuidyl-6-(1-methyltriazol-4-yl)-3-azabicyclo[3.1.0]hexane is C[I-]N1CC2C(C1)C2c1cn(C)nn1.
What is the InChIKey of 3-methyliodanuidyl-6-(1-methyltriazol-4-yl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is DTHFMJHPKXEQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN4/c1-10-14-3-6-7(4-14)9(6)8-5-13(2)12-11-8/h5-7,9H,3-4H2,1-2H3/q-1.
What are the key properties of 3-methyliodanuidyl-6-(1-methyltriazol-4-yl)-3-azabicyclo[3.1.0]hexane?
3-methyliodanuidyl-6-(1-methyltriazol-4-yl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 305.14 g/mol, XLogP of -2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyliodanuidyl-6-(1-methyltriazol-4-yl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 176692654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).