N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine

C18H15F5N4O — CID 134589693

IUPACN-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESCc1cc(Nc2ncn(-c3cccc(C(F)(F)F)c3)n2)cc(OCC(F)F)c1
InChIInChI=1S/C18H15F5N4O/c1-11-5-13(8-15(6-11)28-9-16(19)20)25-17-24-10-27(26-17)14-4-2-3-12(7-14)18(21,22)23/h2-8,10,16H,9H2,1H3,(H,25,26)
InChIKeyRWONIXFIFWJPCM-UHFFFAOYSA-N
MW398.34 g/mol
LogP4.98
Rot. Bonds6

About N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine

N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (PubChem CID 134589693) has the molecular formula C18H15F5N4O and a molecular weight of 398.34 g/mol. Its IUPAC name is N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
PubChem CID134589693
Molecular FormulaC18H15F5N4O
Molecular Weight398.34 g/mol
Exact Mass398.12
IUPAC NameN-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESCc1cc(Nc2ncn(-c3cccc(C(F)(F)F)c3)n2)cc(OCC(F)F)c1
InChIInChI=1S/C18H15F5N4O/c1-11-5-13(8-15(6-11)28-9-16(19)20)25-17-24-10-27(26-17)14-4-2-3-12(7-14)18(21,22)23/h2-8,10,16H,9H2,1H3,(H,25,26)
InChIKeyRWONIXFIFWJPCM-UHFFFAOYSA-N
XLogP4.98
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
CID 134589532
N-(3-methyl-5-propan-2-yloxyphenyl)-1-pyridin-3-yl-1,2,4-triazol-3-amine
CID 134589901
1-phenyl-N-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-amine
CID 11770857
N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-5-(trifluoromethyl)phenyl]-1-(3-fluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen
CID 158759187
2-methyl-N-[3-methyl-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]propanamide
CID 134589530
3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-1-N-(2-methoxyethyl)-5-methylbenzene-1,3-diamine
CID 142371440
N-(3,5-dimethoxyphenyl)-1-pyridin-3-yl-1,2,4-triazol-3-amine
CID 134589915
1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-[(2S)-3-methoxybutan-2-yl]-5-methylbenzene-1,3-diamine
CID 134606261
5-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
CID 1492957
1-(3,4-difluorophenyl)-N-(3-fluoro-5-methoxyphenyl)-1,2,4-triazol-3-amine
CID 134589554
1-(3,4-difluorophenyl)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-amine
CID 139297585
3-cyclobutyl-N-methyl-3-[[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 70350607

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (CID 134589693) is N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is Cc1cc(Nc2ncn(-c3cccc(C(F)(F)F)c3)n2)cc(OCC(F)F)c1.
What is the InChIKey of N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The InChIKey is RWONIXFIFWJPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F5N4O/c1-11-5-13(8-15(6-11)28-9-16(19)20)25-17-24-10-27(26-17)14-4-2-3-12(7-14)18(21,22)23/h2-8,10,16H,9H2,1H3,(H,25,26).
What are the key properties of N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine has a molecular weight of 398.34 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 134589693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).