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

C8H4ClN5 — CID 21200994

IUPAC5-chloro-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile
SMILESCc1n[nH]c2c(C#N)c(C#N)c(Cl)n12
InChIInChI=1S/C8H4ClN5/c1-4-12-13-8-6(3-11)5(2-10)7(9)14(4)8/h13H,1H3
InChIKeyQKLVLJWAYSLWEP-UHFFFAOYSA-N
MW205.61 g/mol
LogP1.37
Rot. Bonds

About 5-chloro-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile

5-chloro-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile (PubChem CID 21200994) has the molecular formula C8H4ClN5 and a molecular weight of 205.61 g/mol. Its IUPAC name is 5-chloro-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile.

Molecular Properties

Compound Name5-chloro-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile
PubChem CID21200994
Molecular FormulaC8H4ClN5
Molecular Weight205.61 g/mol
Exact Mass205.02
IUPAC Name5-chloro-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile
SMILESCc1n[nH]c2c(C#N)c(C#N)c(Cl)n12
InChIInChI=1S/C8H4ClN5/c1-4-12-13-8-6(3-11)5(2-10)7(9)14(4)8/h13H,1H3
InChIKeyQKLVLJWAYSLWEP-UHFFFAOYSA-N
XLogP1.37
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.61
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-methyl-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
CID 18725145
3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile
CID 21200986
7-chloro-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-5,6-dicarbonitrile
CID 21200997

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile?
The IUPAC name of 5-chloro-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile (CID 21200994) is 5-chloro-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile.
What is the SMILES notation for 5-chloro-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile?
The canonical SMILES for 5-chloro-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile is Cc1n[nH]c2c(C#N)c(C#N)c(Cl)n12.
What is the InChIKey of 5-chloro-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile?
The InChIKey is QKLVLJWAYSLWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN5/c1-4-12-13-8-6(3-11)5(2-10)7(9)14(4)8/h13H,1H3.
What are the key properties of 5-chloro-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile?
5-chloro-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile has a molecular weight of 205.61 g/mol, XLogP of 1.37, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile is sourced from PubChem (CID 21200994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).