2-iodo-3H-pyrrolo[1,2-b][1,2,4]triazole-6,7-dicarbonitrile

C7H2IN5 — CID 163486463

IUPAC2-iodo-3H-pyrrolo[1,2-b][1,2,4]triazole-6,7-dicarbonitrile
SMILESN#Cc1cn2[nH]c(I)nc2c1C#N
InChIInChI=1S/C7H2IN5/c8-7-11-6-5(2-10)4(1-9)3-13(6)12-7/h3H,(H,11,12)
InChIKeyCIYVQWWAGVHTPN-UHFFFAOYSA-N
MW283.03 g/mol
LogP1.01
Rot. Bonds

About 2-iodo-3H-pyrrolo[1,2-b][1,2,4]triazole-6,7-dicarbonitrile

2-iodo-3H-pyrrolo[1,2-b][1,2,4]triazole-6,7-dicarbonitrile (PubChem CID 163486463) has the molecular formula C7H2IN5 and a molecular weight of 283.03 g/mol. Its IUPAC name is 2-iodo-3H-pyrrolo[1,2-b][1,2,4]triazole-6,7-dicarbonitrile.

Molecular Properties

Compound Name2-iodo-3H-pyrrolo[1,2-b][1,2,4]triazole-6,7-dicarbonitrile
PubChem CID163486463
Molecular FormulaC7H2IN5
Molecular Weight283.03 g/mol
Exact Mass282.94
IUPAC Name2-iodo-3H-pyrrolo[1,2-b][1,2,4]triazole-6,7-dicarbonitrile
SMILESN#Cc1cn2[nH]c(I)nc2c1C#N
InChIInChI=1S/C7H2IN5/c8-7-11-6-5(2-10)4(1-9)3-13(6)12-7/h3H,(H,11,12)
InChIKeyCIYVQWWAGVHTPN-UHFFFAOYSA-N
XLogP1.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.03
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-3H-pyrrolo[1,2-b][1,2,4]triazole-6,7-dicarbonitrile?
The IUPAC name of 2-iodo-3H-pyrrolo[1,2-b][1,2,4]triazole-6,7-dicarbonitrile (CID 163486463) is 2-iodo-3H-pyrrolo[1,2-b][1,2,4]triazole-6,7-dicarbonitrile.
What is the SMILES notation for 2-iodo-3H-pyrrolo[1,2-b][1,2,4]triazole-6,7-dicarbonitrile?
The canonical SMILES for 2-iodo-3H-pyrrolo[1,2-b][1,2,4]triazole-6,7-dicarbonitrile is N#Cc1cn2[nH]c(I)nc2c1C#N.
What is the InChIKey of 2-iodo-3H-pyrrolo[1,2-b][1,2,4]triazole-6,7-dicarbonitrile?
The InChIKey is CIYVQWWAGVHTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2IN5/c8-7-11-6-5(2-10)4(1-9)3-13(6)12-7/h3H,(H,11,12).
What are the key properties of 2-iodo-3H-pyrrolo[1,2-b][1,2,4]triazole-6,7-dicarbonitrile?
2-iodo-3H-pyrrolo[1,2-b][1,2,4]triazole-6,7-dicarbonitrile has a molecular weight of 283.03 g/mol, XLogP of 1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3H-pyrrolo[1,2-b][1,2,4]triazole-6,7-dicarbonitrile is sourced from PubChem (CID 163486463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).