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

C13H10N4 — CID 71088121

IUPAC7-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile
SMILESCc1c(C#N)cn2[nH]c(-c3ccccc3)nc12
InChIInChI=1S/C13H10N4/c1-9-11(7-14)8-17-13(9)15-12(16-17)10-5-3-2-4-6-10/h2-6,8H,1H3,(H,15,16)
InChIKeySKALCQFWHWCBKG-UHFFFAOYSA-N
MW222.25 g/mol
LogP2.51
Rot. Bonds1

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

7-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile (PubChem CID 71088121) has the molecular formula C13H10N4 and a molecular weight of 222.25 g/mol. Its IUPAC name is 7-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile.

Molecular Properties

Compound Name7-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile
PubChem CID71088121
Molecular FormulaC13H10N4
Molecular Weight222.25 g/mol
Exact Mass222.09
IUPAC Name7-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile
SMILESCc1c(C#N)cn2[nH]c(-c3ccccc3)nc12
InChIInChI=1S/C13H10N4/c1-9-11(7-14)8-17-13(9)15-12(16-17)10-5-3-2-4-6-10/h2-6,8H,1H3,(H,15,16)
InChIKeySKALCQFWHWCBKG-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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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile?
The IUPAC name of 7-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile (CID 71088121) is 7-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile.
What is the SMILES notation for 7-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile?
The canonical SMILES for 7-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile is Cc1c(C#N)cn2[nH]c(-c3ccccc3)nc12.
What is the InChIKey of 7-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile?
The InChIKey is SKALCQFWHWCBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4/c1-9-11(7-14)8-17-13(9)15-12(16-17)10-5-3-2-4-6-10/h2-6,8H,1H3,(H,15,16).
What are the key properties of 7-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile?
7-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-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 7-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile is sourced from PubChem (CID 71088121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).