N-[[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]methyl]acetamide

C18H17F2N5O — CID 134605746

IUPACN-[[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]methyl]acetamide
SMILESCC(=O)NCc1cc(C)cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C18H17F2N5O/c1-11-3-13(9-21-12(2)26)5-16(4-11)23-18-22-10-25(24-18)17-7-14(19)6-15(20)8-17/h3-8,10H,9H2,1-2H3,(H,21,26)(H,23,24)
InChIKeyYQYTXSYFASQWNP-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.23
Rot. Bonds5

About N-[[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]methyl]acetamide

N-[[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]methyl]acetamide (PubChem CID 134605746) has the molecular formula C18H17F2N5O and a molecular weight of 357.36 g/mol. Its IUPAC name is N-[[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]methyl]acetamide
PubChem CID134605746
Molecular FormulaC18H17F2N5O
Molecular Weight357.36 g/mol
Exact Mass357.14
IUPAC NameN-[[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]methyl]acetamide
SMILESCC(=O)NCc1cc(C)cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C18H17F2N5O/c1-11-3-13(9-21-12(2)26)5-16(4-11)23-18-22-10-25(24-18)17-7-14(19)6-15(20)8-17/h3-8,10H,9H2,1-2H3,(H,21,26)(H,23,24)
InChIKeyYQYTXSYFASQWNP-UHFFFAOYSA-N
XLogP3.23
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2,2-difluoroethoxy)-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
CID 134589532
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
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-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-(3-methoxypropyl)-3-N,5-dimethylbenzene-1,3-diamine
CID 134606162
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
(5R)-5-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]-3,5-dimethyl-1,3-oxazolidin-2-one;molecular hydrogen
CID 159813135
1-(3,5-difluorophenyl)-N-(3-ethoxyphenyl)-1,2,4-triazol-3-amine
CID 134589675
1-(3,5-difluorophenyl)-N-[3-methyl-5-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-1,2,4-triazol-3-amine
CID 139297620
1-[1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidin-3-yl]pyrrolidin-2-one;molecular hydrogen
CID 162227127
N-[3-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen
CID 161099120
1-(3,5-difluorophenyl)-N-[3-methyl-5-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 160631754

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]methyl]acetamide?
The IUPAC name of N-[[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]methyl]acetamide (CID 134605746) is N-[[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]methyl]acetamide?
The canonical SMILES for N-[[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]methyl]acetamide is CC(=O)NCc1cc(C)cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c1.
What is the InChIKey of N-[[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]methyl]acetamide?
The InChIKey is YQYTXSYFASQWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O/c1-11-3-13(9-21-12(2)26)5-16(4-11)23-18-22-10-25(24-18)17-7-14(19)6-15(20)8-17/h3-8,10H,9H2,1-2H3,(H,21,26)(H,23,24).
What are the key properties of N-[[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]methyl]acetamide?
N-[[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]methyl]acetamide has a molecular weight of 357.36 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]methyl]acetamide is sourced from PubChem (CID 134605746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).