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

C16H12F3N5 — CID 24780054

IUPAC4-[2-methyl-1-(2H-triazol-4-ylmethyl)-5-(trifluoromethyl)pyrrol-3-yl]benzonitrile
SMILESCc1c(-c2ccc(C#N)cc2)cc(C(F)(F)F)n1Cc1cn[nH]n1
InChIInChI=1S/C16H12F3N5/c1-10-14(12-4-2-11(7-20)3-5-12)6-15(16(17,18)19)24(10)9-13-8-21-23-22-13/h2-6,8H,9H2,1H3,(H,21,22,23)
InChIKeyOFUGGWRHUMAMLR-UHFFFAOYSA-N
MW331.30 g/mol
LogP3.52
Rot. Bonds3

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

4-[2-methyl-1-(2H-triazol-4-ylmethyl)-5-(trifluoromethyl)pyrrol-3-yl]benzonitrile (PubChem CID 24780054) has the molecular formula C16H12F3N5 and a molecular weight of 331.30 g/mol. Its IUPAC name is 4-[2-methyl-1-(2H-triazol-4-ylmethyl)-5-(trifluoromethyl)pyrrol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-methyl-1-(2H-triazol-4-ylmethyl)-5-(trifluoromethyl)pyrrol-3-yl]benzonitrile
PubChem CID24780054
Molecular FormulaC16H12F3N5
Molecular Weight331.30 g/mol
Exact Mass331.10
IUPAC Name4-[2-methyl-1-(2H-triazol-4-ylmethyl)-5-(trifluoromethyl)pyrrol-3-yl]benzonitrile
SMILESCc1c(-c2ccc(C#N)cc2)cc(C(F)(F)F)n1Cc1cn[nH]n1
InChIInChI=1S/C16H12F3N5/c1-10-14(12-4-2-11(7-20)3-5-12)6-15(16(17,18)19)24(10)9-13-8-21-23-22-13/h2-6,8H,9H2,1H3,(H,21,22,23)
InChIKeyOFUGGWRHUMAMLR-UHFFFAOYSA-N
XLogP3.52
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-1-(2H-triazol-4-ylmethyl)-5-(trifluoromethyl)pyrrol-3-yl]benzonitrile?
The IUPAC name of 4-[2-methyl-1-(2H-triazol-4-ylmethyl)-5-(trifluoromethyl)pyrrol-3-yl]benzonitrile (CID 24780054) is 4-[2-methyl-1-(2H-triazol-4-ylmethyl)-5-(trifluoromethyl)pyrrol-3-yl]benzonitrile.
What is the SMILES notation for 4-[2-methyl-1-(2H-triazol-4-ylmethyl)-5-(trifluoromethyl)pyrrol-3-yl]benzonitrile?
The canonical SMILES for 4-[2-methyl-1-(2H-triazol-4-ylmethyl)-5-(trifluoromethyl)pyrrol-3-yl]benzonitrile is Cc1c(-c2ccc(C#N)cc2)cc(C(F)(F)F)n1Cc1cn[nH]n1.
What is the InChIKey of 4-[2-methyl-1-(2H-triazol-4-ylmethyl)-5-(trifluoromethyl)pyrrol-3-yl]benzonitrile?
The InChIKey is OFUGGWRHUMAMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5/c1-10-14(12-4-2-11(7-20)3-5-12)6-15(16(17,18)19)24(10)9-13-8-21-23-22-13/h2-6,8H,9H2,1H3,(H,21,22,23).
What are the key properties of 4-[2-methyl-1-(2H-triazol-4-ylmethyl)-5-(trifluoromethyl)pyrrol-3-yl]benzonitrile?
4-[2-methyl-1-(2H-triazol-4-ylmethyl)-5-(trifluoromethyl)pyrrol-3-yl]benzonitrile has a molecular weight of 331.30 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-1-(2H-triazol-4-ylmethyl)-5-(trifluoromethyl)pyrrol-3-yl]benzonitrile is sourced from PubChem (CID 24780054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).