5-(1-benzyl-5-methyltriazol-4-yl)-2-fluorobenzonitrile

C17H13FN4 — CID 68736404

IUPAC5-(1-benzyl-5-methyltriazol-4-yl)-2-fluorobenzonitrile
SMILESCc1c(-c2ccc(F)c(C#N)c2)nnn1Cc1ccccc1
InChIInChI=1S/C17H13FN4/c1-12-17(14-7-8-16(18)15(9-14)10-19)20-21-22(12)11-13-5-3-2-4-6-13/h2-9H,11H2,1H3
InChIKeyZSXBBDBZBSRZJG-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.31
Rot. Bonds3

About 5-(1-benzyl-5-methyltriazol-4-yl)-2-fluorobenzonitrile

5-(1-benzyl-5-methyltriazol-4-yl)-2-fluorobenzonitrile (PubChem CID 68736404) has the molecular formula C17H13FN4 and a molecular weight of 292.32 g/mol. Its IUPAC name is 5-(1-benzyl-5-methyltriazol-4-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(1-benzyl-5-methyltriazol-4-yl)-2-fluorobenzonitrile
PubChem CID68736404
Molecular FormulaC17H13FN4
Molecular Weight292.32 g/mol
Exact Mass292.11
IUPAC Name5-(1-benzyl-5-methyltriazol-4-yl)-2-fluorobenzonitrile
SMILESCc1c(-c2ccc(F)c(C#N)c2)nnn1Cc1ccccc1
InChIInChI=1S/C17H13FN4/c1-12-17(14-7-8-16(18)15(9-14)10-19)20-21-22(12)11-13-5-3-2-4-6-13/h2-9H,11H2,1H3
InChIKeyZSXBBDBZBSRZJG-UHFFFAOYSA-N
XLogP3.31
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyl-5-methyltriazol-4-yl)-2-fluorobenzonitrile?
The IUPAC name of 5-(1-benzyl-5-methyltriazol-4-yl)-2-fluorobenzonitrile (CID 68736404) is 5-(1-benzyl-5-methyltriazol-4-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(1-benzyl-5-methyltriazol-4-yl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(1-benzyl-5-methyltriazol-4-yl)-2-fluorobenzonitrile is Cc1c(-c2ccc(F)c(C#N)c2)nnn1Cc1ccccc1.
What is the InChIKey of 5-(1-benzyl-5-methyltriazol-4-yl)-2-fluorobenzonitrile?
The InChIKey is ZSXBBDBZBSRZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4/c1-12-17(14-7-8-16(18)15(9-14)10-19)20-21-22(12)11-13-5-3-2-4-6-13/h2-9H,11H2,1H3.
What are the key properties of 5-(1-benzyl-5-methyltriazol-4-yl)-2-fluorobenzonitrile?
5-(1-benzyl-5-methyltriazol-4-yl)-2-fluorobenzonitrile has a molecular weight of 292.32 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyl-5-methyltriazol-4-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 68736404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).