4-[4-[(4-fluoro-2-methylanilino)methyl]triazol-2-yl]benzonitrile

C17H14FN5 — CID 68705198

IUPAC4-[4-[(4-fluoro-2-methylanilino)methyl]triazol-2-yl]benzonitrile
SMILESCc1cc(F)ccc1NCc1cnn(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C17H14FN5/c1-12-8-14(18)4-7-17(12)20-10-15-11-21-23(22-15)16-5-2-13(9-19)3-6-16/h2-8,11,20H,10H2,1H3
InChIKeyRPOXFBWGNKWRJB-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.20
Rot. Bonds4

About 4-[4-[(4-fluoro-2-methylanilino)methyl]triazol-2-yl]benzonitrile

4-[4-[(4-fluoro-2-methylanilino)methyl]triazol-2-yl]benzonitrile (PubChem CID 68705198) has the molecular formula C17H14FN5 and a molecular weight of 307.33 g/mol. Its IUPAC name is 4-[4-[(4-fluoro-2-methylanilino)methyl]triazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(4-fluoro-2-methylanilino)methyl]triazol-2-yl]benzonitrile
PubChem CID68705198
Molecular FormulaC17H14FN5
Molecular Weight307.33 g/mol
Exact Mass307.12
IUPAC Name4-[4-[(4-fluoro-2-methylanilino)methyl]triazol-2-yl]benzonitrile
SMILESCc1cc(F)ccc1NCc1cnn(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C17H14FN5/c1-12-8-14(18)4-7-17(12)20-10-15-11-21-23(22-15)16-5-2-13(9-19)3-6-16/h2-8,11,20H,10H2,1H3
InChIKeyRPOXFBWGNKWRJB-UHFFFAOYSA-N
XLogP3.20
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluoro-2-methylanilino)methyl]triazol-2-yl]benzonitrile?
The IUPAC name of 4-[4-[(4-fluoro-2-methylanilino)methyl]triazol-2-yl]benzonitrile (CID 68705198) is 4-[4-[(4-fluoro-2-methylanilino)methyl]triazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(4-fluoro-2-methylanilino)methyl]triazol-2-yl]benzonitrile?
The canonical SMILES for 4-[4-[(4-fluoro-2-methylanilino)methyl]triazol-2-yl]benzonitrile is Cc1cc(F)ccc1NCc1cnn(-c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[4-[(4-fluoro-2-methylanilino)methyl]triazol-2-yl]benzonitrile?
The InChIKey is RPOXFBWGNKWRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5/c1-12-8-14(18)4-7-17(12)20-10-15-11-21-23(22-15)16-5-2-13(9-19)3-6-16/h2-8,11,20H,10H2,1H3.
What are the key properties of 4-[4-[(4-fluoro-2-methylanilino)methyl]triazol-2-yl]benzonitrile?
4-[4-[(4-fluoro-2-methylanilino)methyl]triazol-2-yl]benzonitrile has a molecular weight of 307.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluoro-2-methylanilino)methyl]triazol-2-yl]benzonitrile is sourced from PubChem (CID 68705198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).