4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluorobenzonitrile

C25H21F2N5 — CID 68815637

IUPAC4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluorobenzonitrile
SMILESCCc1cccc(N(Cc2nc(-c3ccccc3)nn2C)c2cc(F)c(C#N)cc2F)c1
InChIInChI=1S/C25H21F2N5/c1-3-17-8-7-11-20(12-17)32(23-14-21(26)19(15-28)13-22(23)27)16-24-29-25(30-31(24)2)18-9-5-4-6-10-18/h4-14H,3,16H2,1-2H3
InChIKeyFLVIFAUACOMCTR-UHFFFAOYSA-N
MW429.47 g/mol
LogP5.53
Rot. Bonds6

About 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluorobenzonitrile

4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluorobenzonitrile (PubChem CID 68815637) has the molecular formula C25H21F2N5 and a molecular weight of 429.47 g/mol. Its IUPAC name is 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluorobenzonitrile
PubChem CID68815637
Molecular FormulaC25H21F2N5
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluorobenzonitrile
SMILESCCc1cccc(N(Cc2nc(-c3ccccc3)nn2C)c2cc(F)c(C#N)cc2F)c1
InChIInChI=1S/C25H21F2N5/c1-3-17-8-7-11-20(12-17)32(23-14-21(26)19(15-28)13-22(23)27)16-24-29-25(30-31(24)2)18-9-5-4-6-10-18/h4-14H,3,16H2,1-2H3
InChIKeyFLVIFAUACOMCTR-UHFFFAOYSA-N
XLogP5.53
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluorobenzonitrile?
The IUPAC name of 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluorobenzonitrile (CID 68815637) is 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluorobenzonitrile?
The canonical SMILES for 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluorobenzonitrile is CCc1cccc(N(Cc2nc(-c3ccccc3)nn2C)c2cc(F)c(C#N)cc2F)c1.
What is the InChIKey of 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluorobenzonitrile?
The InChIKey is FLVIFAUACOMCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5/c1-3-17-8-7-11-20(12-17)32(23-14-21(26)19(15-28)13-22(23)27)16-24-29-25(30-31(24)2)18-9-5-4-6-10-18/h4-14H,3,16H2,1-2H3.
What are the key properties of 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluorobenzonitrile?
4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluorobenzonitrile has a molecular weight of 429.47 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluorobenzonitrile is sourced from PubChem (CID 68815637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).