N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutanamide

C12H17F3N4O — CID 86792829

IUPACN-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutanamide
SMILESCn1c(CNC(=O)CCC(F)(F)F)nnc1C1CCC1
InChIInChI=1S/C12H17F3N4O/c1-19-9(17-18-11(19)8-3-2-4-8)7-16-10(20)5-6-12(13,14)15/h8H,2-7H2,1H3,(H,16,20)
InChIKeyBFZZRWVEULOJEW-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.04
Rot. Bonds5

About N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutanamide

N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutanamide (PubChem CID 86792829) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutanamide
PubChem CID86792829
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC NameN-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutanamide
SMILESCn1c(CNC(=O)CCC(F)(F)F)nnc1C1CCC1
InChIInChI=1S/C12H17F3N4O/c1-19-9(17-18-11(19)8-3-2-4-8)7-16-10(20)5-6-12(13,14)15/h8H,2-7H2,1H3,(H,16,20)
InChIKeyBFZZRWVEULOJEW-UHFFFAOYSA-N
XLogP2.04
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-cyclobutyl-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 86795862
N-{[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}acetamide
CID 72920556
N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 75504256
1-[(4-Methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 86792368
N~2~-{[5-(trans-3-aminocyclobutyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}-N~1~,N~2~-dimethylglycinamide
CID 91766989
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,2-difluoro-3-methylcyclopropane-1-carboxamide
CID 136531551
piperidin-4-yl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 64577695
(2S)-2-amino-4-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one
CID 64574830
(2S,3S)-2-amino-3-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one
CID 64575406
2-amino-4-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one
CID 64575601
(2S)-2-amino-3-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one
CID 64576560
2-(aminomethyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 64576940

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutanamide (CID 86792829) is N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutanamide is Cn1c(CNC(=O)CCC(F)(F)F)nnc1C1CCC1.
What is the InChIKey of N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutanamide?
The InChIKey is BFZZRWVEULOJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-19-9(17-18-11(19)8-3-2-4-8)7-16-10(20)5-6-12(13,14)15/h8H,2-7H2,1H3,(H,16,20).
What are the key properties of N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutanamide?
N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutanamide has a molecular weight of 290.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 86792829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).