4-[5-[bis(prop-2-enyl)amino]-1-(2-fluorophenyl)triazol-4-yl]benzonitrile

C21H18FN5 — CID 177395615

IUPAC4-[5-[bis(prop-2-enyl)amino]-1-(2-fluorophenyl)triazol-4-yl]benzonitrile
SMILESC=CCN(CC=C)c1c(-c2ccc(C#N)cc2)nnn1-c1ccccc1F
InChIInChI=1S/C21H18FN5/c1-3-13-26(14-4-2)21-20(17-11-9-16(15-23)10-12-17)24-25-27(21)19-8-6-5-7-18(19)22/h3-12H,1-2,13-14H2
InChIKeyFASWBTSZWUZQIY-UHFFFAOYSA-N
MW359.41 g/mol
LogP4.12
Rot. Bonds7

About 4-[5-[bis(prop-2-enyl)amino]-1-(2-fluorophenyl)triazol-4-yl]benzonitrile

4-[5-[bis(prop-2-enyl)amino]-1-(2-fluorophenyl)triazol-4-yl]benzonitrile (PubChem CID 177395615) has the molecular formula C21H18FN5 and a molecular weight of 359.41 g/mol. Its IUPAC name is 4-[5-[bis(prop-2-enyl)amino]-1-(2-fluorophenyl)triazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[bis(prop-2-enyl)amino]-1-(2-fluorophenyl)triazol-4-yl]benzonitrile
PubChem CID177395615
Molecular FormulaC21H18FN5
Molecular Weight359.41 g/mol
Exact Mass359.15
IUPAC Name4-[5-[bis(prop-2-enyl)amino]-1-(2-fluorophenyl)triazol-4-yl]benzonitrile
SMILESC=CCN(CC=C)c1c(-c2ccc(C#N)cc2)nnn1-c1ccccc1F
InChIInChI=1S/C21H18FN5/c1-3-13-26(14-4-2)21-20(17-11-9-16(15-23)10-12-17)24-25-27(21)19-8-6-5-7-18(19)22/h3-12H,1-2,13-14H2
InChIKeyFASWBTSZWUZQIY-UHFFFAOYSA-N
XLogP4.12
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[bis(prop-2-enyl)amino]-1-(2-fluorophenyl)triazol-4-yl]benzonitrile?
The IUPAC name of 4-[5-[bis(prop-2-enyl)amino]-1-(2-fluorophenyl)triazol-4-yl]benzonitrile (CID 177395615) is 4-[5-[bis(prop-2-enyl)amino]-1-(2-fluorophenyl)triazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-[bis(prop-2-enyl)amino]-1-(2-fluorophenyl)triazol-4-yl]benzonitrile?
The canonical SMILES for 4-[5-[bis(prop-2-enyl)amino]-1-(2-fluorophenyl)triazol-4-yl]benzonitrile is C=CCN(CC=C)c1c(-c2ccc(C#N)cc2)nnn1-c1ccccc1F.
What is the InChIKey of 4-[5-[bis(prop-2-enyl)amino]-1-(2-fluorophenyl)triazol-4-yl]benzonitrile?
The InChIKey is FASWBTSZWUZQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5/c1-3-13-26(14-4-2)21-20(17-11-9-16(15-23)10-12-17)24-25-27(21)19-8-6-5-7-18(19)22/h3-12H,1-2,13-14H2.
What are the key properties of 4-[5-[bis(prop-2-enyl)amino]-1-(2-fluorophenyl)triazol-4-yl]benzonitrile?
4-[5-[bis(prop-2-enyl)amino]-1-(2-fluorophenyl)triazol-4-yl]benzonitrile has a molecular weight of 359.41 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[bis(prop-2-enyl)amino]-1-(2-fluorophenyl)triazol-4-yl]benzonitrile is sourced from PubChem (CID 177395615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).