4-[2,5-dimethyl-1-(2H-triazol-4-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]benzonitrile

C17H14F3N5 — CID 71148492

IUPAC4-[2,5-dimethyl-1-(2H-triazol-4-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]benzonitrile
SMILESCc1c(-c2ccc(C#N)cc2)c(C(F)(F)F)c(C)n1Cc1cn[nH]n1
InChIInChI=1S/C17H14F3N5/c1-10-15(13-5-3-12(7-21)4-6-13)16(17(18,19)20)11(2)25(10)9-14-8-22-24-23-14/h3-6,8H,9H2,1-2H3,(H,22,23,24)
InChIKeyGLGLRWXYVZYAHO-UHFFFAOYSA-N
MW345.33 g/mol
LogP3.83
Rot. Bonds3

About 4-[2,5-dimethyl-1-(2H-triazol-4-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]benzonitrile

4-[2,5-dimethyl-1-(2H-triazol-4-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]benzonitrile (PubChem CID 71148492) has the molecular formula C17H14F3N5 and a molecular weight of 345.33 g/mol. Its IUPAC name is 4-[2,5-dimethyl-1-(2H-triazol-4-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[2,5-dimethyl-1-(2H-triazol-4-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]benzonitrile
PubChem CID71148492
Molecular FormulaC17H14F3N5
Molecular Weight345.33 g/mol
Exact Mass345.12
IUPAC Name4-[2,5-dimethyl-1-(2H-triazol-4-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]benzonitrile
SMILESCc1c(-c2ccc(C#N)cc2)c(C(F)(F)F)c(C)n1Cc1cn[nH]n1
InChIInChI=1S/C17H14F3N5/c1-10-15(13-5-3-12(7-21)4-6-13)16(17(18,19)20)11(2)25(10)9-14-8-22-24-23-14/h3-6,8H,9H2,1-2H3,(H,22,23,24)
InChIKeyGLGLRWXYVZYAHO-UHFFFAOYSA-N
XLogP3.83
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-1-(2H-triazol-4-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]benzonitrile?
The IUPAC name of 4-[2,5-dimethyl-1-(2H-triazol-4-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]benzonitrile (CID 71148492) is 4-[2,5-dimethyl-1-(2H-triazol-4-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]benzonitrile.
What is the SMILES notation for 4-[2,5-dimethyl-1-(2H-triazol-4-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]benzonitrile?
The canonical SMILES for 4-[2,5-dimethyl-1-(2H-triazol-4-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]benzonitrile is Cc1c(-c2ccc(C#N)cc2)c(C(F)(F)F)c(C)n1Cc1cn[nH]n1.
What is the InChIKey of 4-[2,5-dimethyl-1-(2H-triazol-4-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]benzonitrile?
The InChIKey is GLGLRWXYVZYAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5/c1-10-15(13-5-3-12(7-21)4-6-13)16(17(18,19)20)11(2)25(10)9-14-8-22-24-23-14/h3-6,8H,9H2,1-2H3,(H,22,23,24).
What are the key properties of 4-[2,5-dimethyl-1-(2H-triazol-4-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]benzonitrile?
4-[2,5-dimethyl-1-(2H-triazol-4-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]benzonitrile has a molecular weight of 345.33 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-1-(2H-triazol-4-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]benzonitrile is sourced from PubChem (CID 71148492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).