3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile

C8H5N5 — CID 21200986

IUPAC3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile
SMILESCc1n[nH]c2c(C#N)c(C#N)cn12
InChIInChI=1S/C8H5N5/c1-5-11-12-8-7(3-10)6(2-9)4-13(5)8/h4,12H,1H3
InChIKeyJGODADOVJBUEDQ-UHFFFAOYSA-N
MW171.16 g/mol
LogP0.71
Rot. Bonds

About 3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile

3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile (PubChem CID 21200986) has the molecular formula C8H5N5 and a molecular weight of 171.16 g/mol. Its IUPAC name is 3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile.

Molecular Properties

Compound Name3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile
PubChem CID21200986
Molecular FormulaC8H5N5
Molecular Weight171.16 g/mol
Exact Mass171.05
IUPAC Name3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile
SMILESCc1n[nH]c2c(C#N)c(C#N)cn12
InChIInChI=1S/C8H5N5/c1-5-11-12-8-7(3-10)6(2-9)4-13(5)8/h4,12H,1H3
InChIKeyJGODADOVJBUEDQ-UHFFFAOYSA-N
XLogP0.71
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
CID 20578661
6-tert-butyl-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile
CID 21200990
5-chloro-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile
CID 21200994
3,6,7-trimethyl-1H-pyrrolo[2,1-c][1,2,4]triazole
CID 22976801
2,6,7-trimethyl-3H-pyrrolo[1,2-b][1,2,4]triazole
CID 22976819
1,2,6,7-Tetramethylpyrrolo[1,2-b][1,2,4]triazole
CID 57684247
3-propan-2-yl-1H-pyrrolo[2,1-c][1,2,4]triazole
CID 58784211
3-tert-butyl-1H-pyrrolo[2,1-c][1,2,4]triazole
CID 59825839
2-cyclohexyl-7-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile
CID 71088120
3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole
CID 89033292
3-ethyl-1H-pyrrolo[2,1-c][1,2,4]triazole
CID 89233343
ethane;3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole
CID 143209055

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile?
The IUPAC name of 3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile (CID 21200986) is 3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile.
What is the SMILES notation for 3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile?
The canonical SMILES for 3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile is Cc1n[nH]c2c(C#N)c(C#N)cn12.
What is the InChIKey of 3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile?
The InChIKey is JGODADOVJBUEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5/c1-5-11-12-8-7(3-10)6(2-9)4-13(5)8/h4,12H,1H3.
What are the key properties of 3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile?
3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile has a molecular weight of 171.16 g/mol, XLogP of 0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile is sourced from PubChem (CID 21200986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).