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

C17H14F4N4O — CID 134589532

IUPACN-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
SMILESCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(OCC(F)F)c1
InChIInChI=1S/C17H14F4N4O/c1-10-2-13(7-15(3-10)26-8-16(20)21)23-17-22-9-25(24-17)14-5-11(18)4-12(19)6-14/h2-7,9,16H,8H2,1H3,(H,23,24)
InChIKeyBHDPOOBGPZDDNW-UHFFFAOYSA-N
MW366.32 g/mol
LogP4.24
Rot. Bonds6

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

N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine (PubChem CID 134589532) has the molecular formula C17H14F4N4O and a molecular weight of 366.32 g/mol. Its IUPAC name is N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
PubChem CID134589532
Molecular FormulaC17H14F4N4O
Molecular Weight366.32 g/mol
Exact Mass366.11
IUPAC NameN-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
SMILESCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(OCC(F)F)c1
InChIInChI=1S/C17H14F4N4O/c1-10-2-13(7-15(3-10)26-8-16(20)21)23-17-22-9-25(24-17)14-5-11(18)4-12(19)6-14/h2-7,9,16H,8H2,1H3,(H,23,24)
InChIKeyBHDPOOBGPZDDNW-UHFFFAOYSA-N
XLogP4.24
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 134589693
3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-1-N-(2-methoxyethyl)-5-methylbenzene-1,3-diamine
CID 142371440
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
1-(3,5-difluorophenyl)-N-(3-ethoxyphenyl)-1,2,4-triazol-3-amine
CID 134589675
N-[[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]methyl]acetamide
CID 134605746
1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-(3-methoxypropyl)-3-N,5-dimethylbenzene-1,3-diamine
CID 134606162
1-(3,5-difluorophenyl)-N-(3,4-dimethylphenyl)-1,2,4-triazol-3-amine
CID 142371450
ethyl 2-[4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazin-1-yl]acetate;molecular hydrogen
CID 158463819
3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-1-N-[(1-morpholin-4-ylcyclopropyl)methyl]benzene-1,3-diamine;molecular hydrogen
CID 157395331
N-(3-methyl-5-propan-2-yloxyphenyl)-1-pyridin-3-yl-1,2,4-triazol-3-amine
CID 134589901
1-(3,4-difluorophenyl)-N-[3-methyl-5-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 159223792
1-(3,4-difluorophenyl)-N-(3-fluoro-5-methoxyphenyl)-1,2,4-triazol-3-amine
CID 134589554

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine?
The IUPAC name of N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine (CID 134589532) is N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine is Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(OCC(F)F)c1.
What is the InChIKey of N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine?
The InChIKey is BHDPOOBGPZDDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N4O/c1-10-2-13(7-15(3-10)26-8-16(20)21)23-17-22-9-25(24-17)14-5-11(18)4-12(19)6-14/h2-7,9,16H,8H2,1H3,(H,23,24).
What are the key properties of N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine?
N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine has a molecular weight of 366.32 g/mol, XLogP of 4.24, 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-(3,5-difluorophenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 134589532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).