6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile

C8H5N5 — CID 20578661

IUPAC6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
SMILES[C-]#[N+]c1cn2[nH]c(C)nc2c1C#N
InChIInChI=1S/C8H5N5/c1-5-11-8-6(3-9)7(10-2)4-13(8)12-5/h4H,1H3,(H,11,12)
InChIKeyNTEDVMLXXLWGCN-UHFFFAOYSA-N
MW171.16 g/mol
LogP1.39
Rot. Bonds

About 6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile

6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile (PubChem CID 20578661) has the molecular formula C8H5N5 and a molecular weight of 171.16 g/mol. Its IUPAC name is 6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile.

Molecular Properties

Compound Name6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
PubChem CID20578661
Molecular FormulaC8H5N5
Molecular Weight171.16 g/mol
Exact Mass171.05
IUPAC Name6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
SMILES[C-]#[N+]c1cn2[nH]c(C)nc2c1C#N
InChIInChI=1S/C8H5N5/c1-5-11-8-6(3-9)7(10-2)4-13(8)12-5/h4H,1H3,(H,11,12)
InChIKeyNTEDVMLXXLWGCN-UHFFFAOYSA-N
XLogP1.39
TPSA61.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 14344171
CID 14344171
CID 15413213
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CID 17786210
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CID 18725112
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CID 21200986
CID 21200986
CID 22976819
CID 22976819
CID 58607304
CID 58607304
CID 58880679
CID 58880679
CID 68328868
CID 68328868
CID 69458975
CID 69458975
CID 69459937
CID 69459937
CID 69460107
CID 69460107

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
The IUPAC name of 6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile (CID 20578661) is 6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile.
What is the SMILES notation for 6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
The canonical SMILES for 6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile is [C-]#[N+]c1cn2[nH]c(C)nc2c1C#N.
What is the InChIKey of 6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
The InChIKey is NTEDVMLXXLWGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5/c1-5-11-8-6(3-9)7(10-2)4-13(8)12-5/h4H,1H3,(H,11,12).
What are the key properties of 6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile has a molecular weight of 171.16 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile is sourced from PubChem (CID 20578661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).