6-(anilinomethyl)-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile

C20H17N5 — CID 59929444

IUPAC6-(anilinomethyl)-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
SMILESCc1ccc(-c2nc3c(C#N)c(CNc4ccccc4)cn3[nH]2)cc1
InChIInChI=1S/C20H17N5/c1-14-7-9-15(10-8-14)19-23-20-18(11-21)16(13-25(20)24-19)12-22-17-5-3-2-4-6-17/h2-10,13,22H,12H2,1H3,(H,23,24)
InChIKeyWOIIHBONCCTZGA-UHFFFAOYSA-N
MW327.39 g/mol
LogP4.12
Rot. Bonds4

About 6-(anilinomethyl)-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile

6-(anilinomethyl)-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile (PubChem CID 59929444) has the molecular formula C20H17N5 and a molecular weight of 327.39 g/mol. Its IUPAC name is 6-(anilinomethyl)-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile.

Molecular Properties

Compound Name6-(anilinomethyl)-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
PubChem CID59929444
Molecular FormulaC20H17N5
Molecular Weight327.39 g/mol
Exact Mass327.15
IUPAC Name6-(anilinomethyl)-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
SMILESCc1ccc(-c2nc3c(C#N)c(CNc4ccccc4)cn3[nH]2)cc1
InChIInChI=1S/C20H17N5/c1-14-7-9-15(10-8-14)19-23-20-18(11-21)16(13-25(20)24-19)12-22-17-5-3-2-4-6-17/h2-10,13,22H,12H2,1H3,(H,23,24)
InChIKeyWOIIHBONCCTZGA-UHFFFAOYSA-N
XLogP4.12
TPSA68.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(anilinomethyl)-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
The IUPAC name of 6-(anilinomethyl)-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile (CID 59929444) is 6-(anilinomethyl)-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile.
What is the SMILES notation for 6-(anilinomethyl)-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
The canonical SMILES for 6-(anilinomethyl)-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile is Cc1ccc(-c2nc3c(C#N)c(CNc4ccccc4)cn3[nH]2)cc1.
What is the InChIKey of 6-(anilinomethyl)-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
The InChIKey is WOIIHBONCCTZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5/c1-14-7-9-15(10-8-14)19-23-20-18(11-21)16(13-25(20)24-19)12-22-17-5-3-2-4-6-17/h2-10,13,22H,12H2,1H3,(H,23,24).
What are the key properties of 6-(anilinomethyl)-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
6-(anilinomethyl)-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile has a molecular weight of 327.39 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(anilinomethyl)-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile is sourced from PubChem (CID 59929444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).