3-fluoro-4-[5-(1-methylpyrazol-4-yl)-3-[(4-methyltriazol-1-yl)methyl]imidazol-4-yl]benzonitrile

C18H15FN8 — CID 118733103

IUPAC3-fluoro-4-[5-(1-methylpyrazol-4-yl)-3-[(4-methyltriazol-1-yl)methyl]imidazol-4-yl]benzonitrile
SMILESCc1cn(Cn2cnc(-c3cnn(C)c3)c2-c2ccc(C#N)cc2F)nn1
InChIInChI=1S/C18H15FN8/c1-12-8-27(24-23-12)11-26-10-21-17(14-7-22-25(2)9-14)18(26)15-4-3-13(6-20)5-16(15)19/h3-5,7-10H,11H2,1-2H3
InChIKeyGKCJFZAKIAOKBK-UHFFFAOYSA-N
MW362.37 g/mol
LogP2.37
Rot. Bonds4

About 3-fluoro-4-[5-(1-methylpyrazol-4-yl)-3-[(4-methyltriazol-1-yl)methyl]imidazol-4-yl]benzonitrile

3-fluoro-4-[5-(1-methylpyrazol-4-yl)-3-[(4-methyltriazol-1-yl)methyl]imidazol-4-yl]benzonitrile (PubChem CID 118733103) has the molecular formula C18H15FN8 and a molecular weight of 362.37 g/mol. Its IUPAC name is 3-fluoro-4-[5-(1-methylpyrazol-4-yl)-3-[(4-methyltriazol-1-yl)methyl]imidazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[5-(1-methylpyrazol-4-yl)-3-[(4-methyltriazol-1-yl)methyl]imidazol-4-yl]benzonitrile
PubChem CID118733103
Molecular FormulaC18H15FN8
Molecular Weight362.37 g/mol
Exact Mass362.14
IUPAC Name3-fluoro-4-[5-(1-methylpyrazol-4-yl)-3-[(4-methyltriazol-1-yl)methyl]imidazol-4-yl]benzonitrile
SMILESCc1cn(Cn2cnc(-c3cnn(C)c3)c2-c2ccc(C#N)cc2F)nn1
InChIInChI=1S/C18H15FN8/c1-12-8-27(24-23-12)11-26-10-21-17(14-7-22-25(2)9-14)18(26)15-4-3-13(6-20)5-16(15)19/h3-5,7-10H,11H2,1-2H3
InChIKeyGKCJFZAKIAOKBK-UHFFFAOYSA-N
XLogP2.37
TPSA90.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[5-(1-methylpyrazol-4-yl)-3-[(4-methyltriazol-1-yl)methyl]imidazol-4-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[5-(1-methylpyrazol-4-yl)-3-[(4-methyltriazol-1-yl)methyl]imidazol-4-yl]benzonitrile (CID 118733103) is 3-fluoro-4-[5-(1-methylpyrazol-4-yl)-3-[(4-methyltriazol-1-yl)methyl]imidazol-4-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[5-(1-methylpyrazol-4-yl)-3-[(4-methyltriazol-1-yl)methyl]imidazol-4-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[5-(1-methylpyrazol-4-yl)-3-[(4-methyltriazol-1-yl)methyl]imidazol-4-yl]benzonitrile is Cc1cn(Cn2cnc(-c3cnn(C)c3)c2-c2ccc(C#N)cc2F)nn1.
What is the InChIKey of 3-fluoro-4-[5-(1-methylpyrazol-4-yl)-3-[(4-methyltriazol-1-yl)methyl]imidazol-4-yl]benzonitrile?
The InChIKey is GKCJFZAKIAOKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN8/c1-12-8-27(24-23-12)11-26-10-21-17(14-7-22-25(2)9-14)18(26)15-4-3-13(6-20)5-16(15)19/h3-5,7-10H,11H2,1-2H3.
What are the key properties of 3-fluoro-4-[5-(1-methylpyrazol-4-yl)-3-[(4-methyltriazol-1-yl)methyl]imidazol-4-yl]benzonitrile?
3-fluoro-4-[5-(1-methylpyrazol-4-yl)-3-[(4-methyltriazol-1-yl)methyl]imidazol-4-yl]benzonitrile has a molecular weight of 362.37 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[5-(1-methylpyrazol-4-yl)-3-[(4-methyltriazol-1-yl)methyl]imidazol-4-yl]benzonitrile is sourced from PubChem (CID 118733103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).