N-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine

C11H11F3N4 — CID 82569022

IUPACN-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine
SMILESCNCc1nc(-c2ccc(C(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C11H11F3N4/c1-15-6-9-16-10(18-17-9)7-2-4-8(5-3-7)11(12,13)14/h2-5,15H,6H2,1H3,(H,16,17,18)
InChIKeyUHTYSSGTZFAJDA-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.21
Rot. Bonds3

About N-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine

N-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 82569022) has the molecular formula C11H11F3N4 and a molecular weight of 256.23 g/mol. Its IUPAC name is N-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID82569022
Molecular FormulaC11H11F3N4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC NameN-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine
SMILESCNCc1nc(-c2ccc(C(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C11H11F3N4/c1-15-6-9-16-10(18-17-9)7-2-4-8(5-3-7)11(12,13)14/h2-5,15H,6H2,1H3,(H,16,17,18)
InChIKeyUHTYSSGTZFAJDA-UHFFFAOYSA-N
XLogP2.21
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 69317898
N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine;dihydrochloride
CID 162335175
N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-fluoroaniline
CID 43840047
[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methanol
CID 44517292
1-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylmethanamine
CID 82569006
tert-butyl N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate;ethyl 4-(trifluoromethyl)benzenecarboximidate
CID 175943383
3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 66487057
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 56524776
N-methyl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanamine
CID 7164660
4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 43840001
4-benzyl-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine
CID 162364883
2-morpholin-4-yl-8-(trifluoromethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 168985142

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of N-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine (CID 82569022) is N-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for N-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for N-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine is CNCc1nc(-c2ccc(C(F)(F)F)cc2)n[nH]1.
What is the InChIKey of N-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is UHTYSSGTZFAJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4/c1-15-6-9-16-10(18-17-9)7-2-4-8(5-3-7)11(12,13)14/h2-5,15H,6H2,1H3,(H,16,17,18).
What are the key properties of N-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine?
N-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 256.23 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 82569022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).