3,5-difluoro-4-[4-(1,2,4-triazol-4-yl)butylamino]benzonitrile

C13H13F2N5 — CID 133325276

IUPAC3,5-difluoro-4-[4-(1,2,4-triazol-4-yl)butylamino]benzonitrile
SMILESN#Cc1cc(F)c(NCCCCn2cnnc2)c(F)c1
InChIInChI=1S/C13H13F2N5/c14-11-5-10(7-16)6-12(15)13(11)17-3-1-2-4-20-8-18-19-9-20/h5-6,8-9,17H,1-4H2
InChIKeySMKXSEOTOAGTNZ-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.32
Rot. Bonds6

About 3,5-difluoro-4-[4-(1,2,4-triazol-4-yl)butylamino]benzonitrile

3,5-difluoro-4-[4-(1,2,4-triazol-4-yl)butylamino]benzonitrile (PubChem CID 133325276) has the molecular formula C13H13F2N5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3,5-difluoro-4-[4-(1,2,4-triazol-4-yl)butylamino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[4-(1,2,4-triazol-4-yl)butylamino]benzonitrile
PubChem CID133325276
Molecular FormulaC13H13F2N5
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name3,5-difluoro-4-[4-(1,2,4-triazol-4-yl)butylamino]benzonitrile
SMILESN#Cc1cc(F)c(NCCCCn2cnnc2)c(F)c1
InChIInChI=1S/C13H13F2N5/c14-11-5-10(7-16)6-12(15)13(11)17-3-1-2-4-20-8-18-19-9-20/h5-6,8-9,17H,1-4H2
InChIKeySMKXSEOTOAGTNZ-UHFFFAOYSA-N
XLogP2.32
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 79040621
3,5-difluoro-4-(4-methoxybutylamino)benzonitrile
CID 78988381
4-(2-aminoethylamino)-3,5-difluorobenzonitrile
CID 81294761
6-fluoro-8-methyl-4-[4-(1,2,4-triazol-4-yl)butylamino]quinoline-3-carbonitrile
CID 133325446
4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3,5-difluorobenzonitrile
CID 133347589
4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile
CID 115599015
3,5-difluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 103883605
3,5-difluoro-4-[3-(2-oxoazepan-1-yl)propylamino]benzonitrile
CID 60602627
3,5-difluoro-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
CID 106398946
3,5-difluoro-4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]benzonitrile
CID 133465072
4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzonitrile
CID 52820169
8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine
CID 133368296

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[4-(1,2,4-triazol-4-yl)butylamino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[4-(1,2,4-triazol-4-yl)butylamino]benzonitrile (CID 133325276) is 3,5-difluoro-4-[4-(1,2,4-triazol-4-yl)butylamino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[4-(1,2,4-triazol-4-yl)butylamino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[4-(1,2,4-triazol-4-yl)butylamino]benzonitrile is N#Cc1cc(F)c(NCCCCn2cnnc2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[4-(1,2,4-triazol-4-yl)butylamino]benzonitrile?
The InChIKey is SMKXSEOTOAGTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N5/c14-11-5-10(7-16)6-12(15)13(11)17-3-1-2-4-20-8-18-19-9-20/h5-6,8-9,17H,1-4H2.
What are the key properties of 3,5-difluoro-4-[4-(1,2,4-triazol-4-yl)butylamino]benzonitrile?
3,5-difluoro-4-[4-(1,2,4-triazol-4-yl)butylamino]benzonitrile has a molecular weight of 277.28 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[4-(1,2,4-triazol-4-yl)butylamino]benzonitrile is sourced from PubChem (CID 133325276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).