1-[(3,3-dimethylcyclobutyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole

C10H14F3N3 — CID 167921282

IUPAC1-[(3,3-dimethylcyclobutyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole
SMILESCC1(C)CC(Cn2cnc(C(F)(F)F)n2)C1
InChIInChI=1S/C10H14F3N3/c1-9(2)3-7(4-9)5-16-6-14-8(15-16)10(11,12)13/h6-7H,3-5H2,1-2H3
InChIKeyALMSQOODRZGZCQ-UHFFFAOYSA-N
MW233.24 g/mol
LogP2.73
Rot. Bonds2

About 1-[(3,3-dimethylcyclobutyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole

1-[(3,3-dimethylcyclobutyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 167921282) has the molecular formula C10H14F3N3 and a molecular weight of 233.24 g/mol. Its IUPAC name is 1-[(3,3-dimethylcyclobutyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[(3,3-dimethylcyclobutyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID167921282
Molecular FormulaC10H14F3N3
Molecular Weight233.24 g/mol
Exact Mass233.11
IUPAC Name1-[(3,3-dimethylcyclobutyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole
SMILESCC1(C)CC(Cn2cnc(C(F)(F)F)n2)C1
InChIInChI=1S/C10H14F3N3/c1-9(2)3-7(4-9)5-16-6-14-8(15-16)10(11,12)13/h6-7H,3-5H2,1-2H3
InChIKeyALMSQOODRZGZCQ-UHFFFAOYSA-N
XLogP2.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 21869109
[(3-i-propyl-1H-1,2,4-triazole-1-yl)methyl](3,3,3-trifluoropropyl) malononitrile
CID 86612659
[(3-t-butyl-1H-1,2,4-triazole-1-yl)methyl](3,3,3-trifluoropropyl) malononitrile
CID 86612660
{[3-(1,1-dimethylpropyl)-1H-1,2,4-triazole-1-yl]methyl}(3,3,3-trifluoropropyl) malononitrile
CID 86612661
{[3-(trifluoromethyl)-1H-1,2,4-triazole-1-yl]methyl}(3,3,3-trifluoropropyl)malononitrile
CID 86612664
{[3-(pentafluoroethyl)-1H-1,2,4-triazole 1-yl]methyl}(3,3,3-trifluoropropyl)malononitrile
CID 86612665
2-[4,4,4-Trifluoro-1-[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]butan-2-yl]propanedinitrile
CID 87605443
1-Butyl-3-(trifluoromethyl)-1,2,4-triazole
CID 117913838
1-(Difluoromethyl)-5-(2,3-dimethylbutan-2-yl)-1,2,4-triazole
CID 140943323
3-(1,1-Difluoro-2-methylpropyl)-1-methyl-1,2,4-triazole
CID 140943559
1,3-Dimethyl-5-(3,3,4-trifluoro-2,4-dimethylpentan-2-yl)-1,2,4-triazole
CID 144041880
3-Propan-2-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 157030673

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-dimethylcyclobutyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-[(3,3-dimethylcyclobutyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole (CID 167921282) is 1-[(3,3-dimethylcyclobutyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-[(3,3-dimethylcyclobutyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-[(3,3-dimethylcyclobutyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole is CC1(C)CC(Cn2cnc(C(F)(F)F)n2)C1.
What is the InChIKey of 1-[(3,3-dimethylcyclobutyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is ALMSQOODRZGZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3/c1-9(2)3-7(4-9)5-16-6-14-8(15-16)10(11,12)13/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-[(3,3-dimethylcyclobutyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole?
1-[(3,3-dimethylcyclobutyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 233.24 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-dimethylcyclobutyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 167921282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).