5-(2-fluorophenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile

C18H15FN4 — CID 94937979

IUPAC5-(2-fluorophenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
SMILESCC(C)c1ccc(-n2nnc(C#N)c2-c2ccccc2F)cc1
InChIInChI=1S/C18H15FN4/c1-12(2)13-7-9-14(10-8-13)23-18(17(11-20)21-22-23)15-5-3-4-6-16(15)19/h3-10,12H,1-2H3
InChIKeyHKISTKMMLWPJGD-UHFFFAOYSA-N
MW306.34 g/mol
LogP4.07
Rot. Bonds3

About 5-(2-fluorophenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile

5-(2-fluorophenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile (PubChem CID 94937979) has the molecular formula C18H15FN4 and a molecular weight of 306.34 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-fluorophenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
PubChem CID94937979
Molecular FormulaC18H15FN4
Molecular Weight306.34 g/mol
Exact Mass306.13
IUPAC Name5-(2-fluorophenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
SMILESCC(C)c1ccc(-n2nnc(C#N)c2-c2ccccc2F)cc1
InChIInChI=1S/C18H15FN4/c1-12(2)13-7-9-14(10-8-13)23-18(17(11-20)21-22-23)15-5-3-4-6-16(15)19/h3-10,12H,1-2H3
InChIKeyHKISTKMMLWPJGD-UHFFFAOYSA-N
XLogP4.07
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile?
The IUPAC name of 5-(2-fluorophenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile (CID 94937979) is 5-(2-fluorophenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-(2-fluorophenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile?
The canonical SMILES for 5-(2-fluorophenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile is CC(C)c1ccc(-n2nnc(C#N)c2-c2ccccc2F)cc1.
What is the InChIKey of 5-(2-fluorophenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile?
The InChIKey is HKISTKMMLWPJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4/c1-12(2)13-7-9-14(10-8-13)23-18(17(11-20)21-22-23)15-5-3-4-6-16(15)19/h3-10,12H,1-2H3.
What are the key properties of 5-(2-fluorophenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile?
5-(2-fluorophenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile has a molecular weight of 306.34 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 94937979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).