3-[(E)-2-(4-fluorocyclohexyl)ethenyl]-4,5-dimethyl-1,2,4-triazole

C12H18FN3 — CID 142140858

IUPAC3-[(E)-2-(4-fluorocyclohexyl)ethenyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(/C=C/C2CCC(F)CC2)n1C
InChIInChI=1S/C12H18FN3/c1-9-14-15-12(16(9)2)8-5-10-3-6-11(13)7-4-10/h5,8,10-11H,3-4,6-7H2,1-2H3/b8-5+
InChIKeyZZHRIRTZKNLCPN-VMPITWQZSA-N
MW223.29 g/mol
LogP2.67
Rot. Bonds2

About 3-[(E)-2-(4-fluorocyclohexyl)ethenyl]-4,5-dimethyl-1,2,4-triazole

3-[(E)-2-(4-fluorocyclohexyl)ethenyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 142140858) has the molecular formula C12H18FN3 and a molecular weight of 223.29 g/mol. Its IUPAC name is 3-[(E)-2-(4-fluorocyclohexyl)ethenyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(E)-2-(4-fluorocyclohexyl)ethenyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID142140858
Molecular FormulaC12H18FN3
Molecular Weight223.29 g/mol
Exact Mass223.15
IUPAC Name3-[(E)-2-(4-fluorocyclohexyl)ethenyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(/C=C/C2CCC(F)CC2)n1C
InChIInChI=1S/C12H18FN3/c1-9-14-15-12(16(9)2)8-5-10-3-6-11(13)7-4-10/h5,8,10-11H,3-4,6-7H2,1-2H3/b8-5+
InChIKeyZZHRIRTZKNLCPN-VMPITWQZSA-N
XLogP2.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-heptan-4-yl-4-methyl-5-[(Z)-3-methylbut-1-enyl]-1,2,4-triazole
CID 130374412
3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole;(Z)-1-fluorobut-2-ene
CID 142140843
3,4-dimethyl-5-[(1Z,3Z)-6-methylhepta-1,3-dienyl]-1,2,4-triazole
CID 169871034
3-[(E)-2-cyclohexylvinyl]-1-ethyl-N,N-dimethyl-1H-1,2,4-triazol-5-amine
CID 121494617
1-{3-[(E)-2-cyclohexylvinyl]-1-methyl-1H-1,2,4-triazol-5-yl}piperidine
CID 121497083
5-(2-cyclohexylethenyl)-2-ethyl-N,N-dimethyl-1,2,4-triazol-3-amine
CID 171134455
1-[5-(2-Cyclohexylethenyl)-2-methyl-1,2,4-triazol-3-yl]piperidine
CID 171134562

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-fluorocyclohexyl)ethenyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[(E)-2-(4-fluorocyclohexyl)ethenyl]-4,5-dimethyl-1,2,4-triazole (CID 142140858) is 3-[(E)-2-(4-fluorocyclohexyl)ethenyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(E)-2-(4-fluorocyclohexyl)ethenyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[(E)-2-(4-fluorocyclohexyl)ethenyl]-4,5-dimethyl-1,2,4-triazole is Cc1nnc(/C=C/C2CCC(F)CC2)n1C.
What is the InChIKey of 3-[(E)-2-(4-fluorocyclohexyl)ethenyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is ZZHRIRTZKNLCPN-VMPITWQZSA-N. The full InChI is InChI=1S/C12H18FN3/c1-9-14-15-12(16(9)2)8-5-10-3-6-11(13)7-4-10/h5,8,10-11H,3-4,6-7H2,1-2H3/b8-5+.
What are the key properties of 3-[(E)-2-(4-fluorocyclohexyl)ethenyl]-4,5-dimethyl-1,2,4-triazole?
3-[(E)-2-(4-fluorocyclohexyl)ethenyl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 223.29 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-fluorocyclohexyl)ethenyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 142140858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).