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

C13H10N4 — CID 21200993

IUPAC3-methyl-6-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile
SMILESCc1n[nH]c2c(C#N)c(-c3ccccc3)cn12
InChIInChI=1S/C13H10N4/c1-9-15-16-13-11(7-14)12(8-17(9)13)10-5-3-2-4-6-10/h2-6,8,16H,1H3
InChIKeyJKAQVGXTDYRTSA-UHFFFAOYSA-N
MW222.25 g/mol
LogP2.51
Rot. Bonds1

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

3-methyl-6-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile (PubChem CID 21200993) has the molecular formula C13H10N4 and a molecular weight of 222.25 g/mol. Its IUPAC name is 3-methyl-6-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile.

Molecular Properties

Compound Name3-methyl-6-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile
PubChem CID21200993
Molecular FormulaC13H10N4
Molecular Weight222.25 g/mol
Exact Mass222.09
IUPAC Name3-methyl-6-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile
SMILESCc1n[nH]c2c(C#N)c(-c3ccccc3)cn12
InChIInChI=1S/C13H10N4/c1-9-15-16-13-11(7-14)12(8-17(9)13)10-5-3-2-4-6-10/h2-6,8,16H,1H3
InChIKeyJKAQVGXTDYRTSA-UHFFFAOYSA-N
XLogP2.51
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-phenyl-3H-pyrrolo[2,1-e]tetrazole
CID 134894920
3-Methyl-7-phenyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene
CID 10655566
4-(4-Phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole
CID 12330544
4-[4-(2-Methylphenyl)-1H-pyrazol-5-yl]-4H-1,2,4-triazole
CID 12330551
4-[4-(3-Methylphenyl)-1H-pyrazol-5-yl]-4H-1,2,4-triazole
CID 12330552
6-(methylperoxymethyl)-2-(3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
CID 18725143
7-methyl-3,6-diphenyl-1H-pyrrolo[2,1-c][1,2,4]triazole
CID 20578654
6-isocyano-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile
CID 20578659
7-methyl-6-phenyl-3-pyridin-3-yl-5H-pyrazolo[5,1-c][1,2,4]triazole
CID 20719524
6-tert-butyl-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile
CID 21200990
2-(2-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile
CID 22974494
2-(4-methylphenyl)-6-(phenyliminomethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
CID 59929385

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile?
The IUPAC name of 3-methyl-6-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile (CID 21200993) is 3-methyl-6-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile.
What is the SMILES notation for 3-methyl-6-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile?
The canonical SMILES for 3-methyl-6-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile is Cc1n[nH]c2c(C#N)c(-c3ccccc3)cn12.
What is the InChIKey of 3-methyl-6-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile?
The InChIKey is JKAQVGXTDYRTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4/c1-9-15-16-13-11(7-14)12(8-17(9)13)10-5-3-2-4-6-10/h2-6,8,16H,1H3.
What are the key properties of 3-methyl-6-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile?
3-methyl-6-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile has a molecular weight of 222.25 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile is sourced from PubChem (CID 21200993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).