3-iodo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

C5H6IN3 — CID 163769825

IUPAC3-iodo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESIc1nnc2n1CCC2
InChIInChI=1S/C5H6IN3/c6-5-8-7-4-2-1-3-9(4)5/h1-3H2
InChIKeyMFLVHIKQQCTCHR-UHFFFAOYSA-N
MW235.03 g/mol
LogP0.83
Rot. Bonds

About 3-iodo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

3-iodo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (PubChem CID 163769825) has the molecular formula C5H6IN3 and a molecular weight of 235.03 g/mol. Its IUPAC name is 3-iodo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.

Molecular Properties

Compound Name3-iodo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
PubChem CID163769825
Molecular FormulaC5H6IN3
Molecular Weight235.03 g/mol
Exact Mass234.96
IUPAC Name3-iodo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESIc1nnc2n1CCC2
InChIInChI=1S/C5H6IN3/c6-5-8-7-4-2-1-3-9(4)5/h1-3H2
InChIKeyMFLVHIKQQCTCHR-UHFFFAOYSA-N
XLogP0.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.03
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 143209062
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)cyclopentan-1-amine
CID 61291006
3-(2-methylbutan-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 166647940
5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
CID 25219288
3-acetyl-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazin-4-one
CID 91983878
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2,2-dimethylpropan-1-amine
CID 43470330
lithium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate
CID 138987751
3-(2,2-dimethylpropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 146137274
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclobutan-1-amine
CID 79846172
1-cyclopropyl-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 64669078
3-(chloromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 66489687
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-methylaniline
CID 43142774

Frequently Asked Questions

What is the IUPAC name of 3-iodo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The IUPAC name of 3-iodo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (CID 163769825) is 3-iodo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.
What is the SMILES notation for 3-iodo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The canonical SMILES for 3-iodo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is Ic1nnc2n1CCC2.
What is the InChIKey of 3-iodo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The InChIKey is MFLVHIKQQCTCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6IN3/c6-5-8-7-4-2-1-3-9(4)5/h1-3H2.
What are the key properties of 3-iodo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
3-iodo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole has a molecular weight of 235.03 g/mol, XLogP of 0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is sourced from PubChem (CID 163769825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).