1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-(3-methoxypropyl)-3-N,5-dimethylbenzene-1,3-diamine

C20H23F2N5O — CID 134606162

IUPAC1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-(3-methoxypropyl)-3-N,5-dimethylbenzene-1,3-diamine
SMILESCOCCCN(C)c1cc(C)cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C20H23F2N5O/c1-14-7-17(12-18(8-14)26(2)5-4-6-28-3)24-20-23-13-27(25-20)19-10-15(21)9-16(22)11-19/h7-13H,4-6H2,1-3H3,(H,24,25)
InChIKeyPQWXSDNFXADMKB-UHFFFAOYSA-N
MW387.43 g/mol
LogP4.07
Rot. Bonds8

About 1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-(3-methoxypropyl)-3-N,5-dimethylbenzene-1,3-diamine

1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-(3-methoxypropyl)-3-N,5-dimethylbenzene-1,3-diamine (PubChem CID 134606162) has the molecular formula C20H23F2N5O and a molecular weight of 387.43 g/mol. Its IUPAC name is 1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-(3-methoxypropyl)-3-N,5-dimethylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-(3-methoxypropyl)-3-N,5-dimethylbenzene-1,3-diamine
PubChem CID134606162
Molecular FormulaC20H23F2N5O
Molecular Weight387.43 g/mol
Exact Mass387.19
IUPAC Name1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-(3-methoxypropyl)-3-N,5-dimethylbenzene-1,3-diamine
SMILESCOCCCN(C)c1cc(C)cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C20H23F2N5O/c1-14-7-17(12-18(8-14)26(2)5-4-6-28-3)24-20-23-13-27(25-20)19-10-15(21)9-16(22)11-19/h7-13H,4-6H2,1-3H3,(H,24,25)
InChIKeyPQWXSDNFXADMKB-UHFFFAOYSA-N
XLogP4.07
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
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
N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
CID 134589532
N-[[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]methyl]acetamide
CID 134605746
1-(3,5-difluorophenyl)-N-(3,4-dimethylphenyl)-1,2,4-triazol-3-amine
CID 142371450
1-(3,5-difluorophenyl)-N-(3-ethoxyphenyl)-1,2,4-triazol-3-amine
CID 134589675
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
(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-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
3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline
CID 80752841
1-(3,5-difluorophenyl)-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-amine
CID 134589674

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-(3-methoxypropyl)-3-N,5-dimethylbenzene-1,3-diamine?
The IUPAC name of 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) is 1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-(3-methoxypropyl)-3-N,5-dimethylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-(3-methoxypropyl)-3-N,5-dimethylbenzene-1,3-diamine?
The canonical SMILES for 1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-(3-methoxypropyl)-3-N,5-dimethylbenzene-1,3-diamine is COCCCN(C)c1cc(C)cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c1.
What is the InChIKey of 1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-(3-methoxypropyl)-3-N,5-dimethylbenzene-1,3-diamine?
The InChIKey is PQWXSDNFXADMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O/c1-14-7-17(12-18(8-14)26(2)5-4-6-28-3)24-20-23-13-27(25-20)19-10-15(21)9-16(22)11-19/h7-13H,4-6H2,1-3H3,(H,24,25).
What are the key properties of 1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-(3-methoxypropyl)-3-N,5-dimethylbenzene-1,3-diamine?
1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-(3-methoxypropyl)-3-N,5-dimethylbenzene-1,3-diamine has a molecular weight of 387.43 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-(3-methoxypropyl)-3-N,5-dimethylbenzene-1,3-diamine is sourced from PubChem (CID 134606162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).