ethane;1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine

C12H15F3N4 — CID 143518780

IUPACethane;1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESCC.Cc1ccc(-n2cnc(N)n2)cc1C(F)(F)F
InChIInChI=1S/C10H9F3N4.C2H6/c1-6-2-3-7(4-8(6)10(11,12)13)17-5-15-9(14)16-17;1-2/h2-5H,1H3,(H2,14,16);1-2H3
InChIKeyFWMCSWTWDQVYQP-UHFFFAOYSA-N
MW272.27 g/mol
LogP3.20
Rot. Bonds1

About ethane;1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine

ethane;1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (PubChem CID 143518780) has the molecular formula C12H15F3N4 and a molecular weight of 272.27 g/mol. Its IUPAC name is ethane;1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Nameethane;1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
PubChem CID143518780
Molecular FormulaC12H15F3N4
Molecular Weight272.27 g/mol
Exact Mass272.12
IUPAC Nameethane;1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESCC.Cc1ccc(-n2cnc(N)n2)cc1C(F)(F)F
InChIInChI=1S/C10H9F3N4.C2H6/c1-6-2-3-7(4-8(6)10(11,12)13)17-5-15-9(14)16-17;1-2/h2-5H,1H3,(H2,14,16);1-2H3
InChIKeyFWMCSWTWDQVYQP-UHFFFAOYSA-N
XLogP3.20
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1H-1,2,4-triazol-1-yl)methyl]aniline
CID 6482004
1-(4-Aminobenzyl)-1,2,4-triazole
CID 821219
N'-[5-(3,4-dimethylanilino)-1H-1,2,4-triazol-3-yl]-N,N-dimethylmethanimidamide
CID 9632020
1-(3-Trifluoromethyl-phenyl)-1H-tetrazole
CID 825506
2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline
CID 2330455
1-(4-(1H-1,2,4-Triazol-1-yl)phenyl)ethanamine
CID 4962205
4-(3-amino-1H-1,2,4-triazol-1-yl)benzonitrile
CID 61176978
1-(4-Methylphenyl)-1,2,4-triazole
CID 9989504
1-(4-isopropyl-3-methylphenyl)-1H-1,2,3,4-tetraazole
CID 3832457
N5-(3,4-Dimethylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 4526392
1-(3-Trifluoromethylphenyl)-1,2,4-triazole
CID 13714261
1-[2-(Trifluoromethyl)phenyl]-1,2,4-triazole
CID 23180232

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of ethane;1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (CID 143518780) is ethane;1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for ethane;1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for ethane;1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is CC.Cc1ccc(-n2cnc(N)n2)cc1C(F)(F)F.
What is the InChIKey of ethane;1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The InChIKey is FWMCSWTWDQVYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4.C2H6/c1-6-2-3-7(4-8(6)10(11,12)13)17-5-15-9(14)16-17;1-2/h2-5H,1H3,(H2,14,16);1-2H3.
What are the key properties of ethane;1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
ethane;1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine has a molecular weight of 272.27 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 143518780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).