1-(2-fluorobutyl)-3,5-dimethyl-1,2,4-triazole

C8H14FN3 — CID 130703061

IUPAC1-(2-fluorobutyl)-3,5-dimethyl-1,2,4-triazole
SMILESCCC(F)Cn1nc(C)nc1C
InChIInChI=1S/C8H14FN3/c1-4-8(9)5-12-7(3)10-6(2)11-12/h8H,4-5H2,1-3H3
InChIKeyWBPNDLOQGOUJTO-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.64
Rot. Bonds3

About 1-(2-fluorobutyl)-3,5-dimethyl-1,2,4-triazole

1-(2-fluorobutyl)-3,5-dimethyl-1,2,4-triazole (PubChem CID 130703061) has the molecular formula C8H14FN3 and a molecular weight of 171.22 g/mol. Its IUPAC name is 1-(2-fluorobutyl)-3,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-fluorobutyl)-3,5-dimethyl-1,2,4-triazole
PubChem CID130703061
Molecular FormulaC8H14FN3
Molecular Weight171.22 g/mol
Exact Mass171.12
IUPAC Name1-(2-fluorobutyl)-3,5-dimethyl-1,2,4-triazole
SMILESCCC(F)Cn1nc(C)nc1C
InChIInChI=1S/C8H14FN3/c1-4-8(9)5-12-7(3)10-6(2)11-12/h8H,4-5H2,1-3H3
InChIKeyWBPNDLOQGOUJTO-UHFFFAOYSA-N
XLogP1.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1H-1,2,4-triazole, 5-methyl-1-(1-pyrrolidinylmethyl)-
CID 638978
1,4,5-Trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91431739
1,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 45791732
3-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)-1-propanamine
CID 28064826
1-(3-Fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91186237
3-Methyl-1-pyrrolidin-1-ylmethyl-1h-[1,2,4]triazole
CID 5101574
1-Ethyl-3,5-dimethyl-1H-1,2,4-triazole
CID 13010288
1,3-Dimethyl-5-propan-2-yl-1,2,4-triazole
CID 18338551
3,5-Bis(1,1,2,2,3,3,3-heptafluoropropyl)-1-methyl-1,2,4-triazole
CID 259674
1-[(1-butyl-3-methyl-1H-1,2,4-triazol-5-yl)methyl]-4-ethylpiperazine
CID 129615362
1-(3-Fluoropropyl)-5-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 85946582
2,5-Dimethyl-3-(trifluoromethyl)-2H-1,2,4-triazole
CID 15439063

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorobutyl)-3,5-dimethyl-1,2,4-triazole?
The IUPAC name of 1-(2-fluorobutyl)-3,5-dimethyl-1,2,4-triazole (CID 130703061) is 1-(2-fluorobutyl)-3,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 1-(2-fluorobutyl)-3,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 1-(2-fluorobutyl)-3,5-dimethyl-1,2,4-triazole is CCC(F)Cn1nc(C)nc1C.
What is the InChIKey of 1-(2-fluorobutyl)-3,5-dimethyl-1,2,4-triazole?
The InChIKey is WBPNDLOQGOUJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FN3/c1-4-8(9)5-12-7(3)10-6(2)11-12/h8H,4-5H2,1-3H3.
What are the key properties of 1-(2-fluorobutyl)-3,5-dimethyl-1,2,4-triazole?
1-(2-fluorobutyl)-3,5-dimethyl-1,2,4-triazole has a molecular weight of 171.22 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorobutyl)-3,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 130703061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).