1-(3,4-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine

C16H14F2N4O2 — CID 134589774

IUPAC1-(3,4-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine
SMILESCOc1ccc(Nc2ncn(-c3ccc(F)c(F)c3)n2)cc1OC
InChIInChI=1S/C16H14F2N4O2/c1-23-14-6-3-10(7-15(14)24-2)20-16-19-9-22(21-16)11-4-5-12(17)13(18)8-11/h3-9H,1-2H3,(H,20,21)
InChIKeyDTQFFJVWPVSFMG-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.31
Rot. Bonds5

About 1-(3,4-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine

1-(3,4-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine (PubChem CID 134589774) has the molecular formula C16H14F2N4O2 and a molecular weight of 332.31 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine
PubChem CID134589774
Molecular FormulaC16H14F2N4O2
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name1-(3,4-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine
SMILESCOc1ccc(Nc2ncn(-c3ccc(F)c(F)c3)n2)cc1OC
InChIInChI=1S/C16H14F2N4O2/c1-23-14-6-3-10(7-15(14)24-2)20-16-19-9-22(21-16)11-4-5-12(17)13(18)8-11/h3-9H,1-2H3,(H,20,21)
InChIKeyDTQFFJVWPVSFMG-UHFFFAOYSA-N
XLogP3.31
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-phenyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 10427414
3-N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3,5-diamine
CID 56595430
4-[5-Amino-3-(3,4-dimethoxy-phenylamino)-[1,2,4]triazol-1-yl]-benzonitrile
CID 56595552
3-[5-Amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile
CID 56595553
1-(2-chlorophenyl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 56595556
3-N-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine
CID 56595557
N-(3,4-dimethoxyphenyl)-N'-4H-1,2,4-triazol-4-ylthiourea
CID 970360
N-(3,4-dimethoxyphenyl)-N'-{1-[3-(trifluoromethyl)benzyl]-1H-1,2,4-triazol-3-yl}urea
CID 1297913
1-(3,4-Dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 970134
1-cyclohexyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 56595555
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline
CID 155530175
N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline
CID 155532116

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine (CID 134589774) is 1-(3,4-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine is COc1ccc(Nc2ncn(-c3ccc(F)c(F)c3)n2)cc1OC.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine?
The InChIKey is DTQFFJVWPVSFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O2/c1-23-14-6-3-10(7-15(14)24-2)20-16-19-9-22(21-16)11-4-5-12(17)13(18)8-11/h3-9H,1-2H3,(H,20,21).
What are the key properties of 1-(3,4-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine?
1-(3,4-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine has a molecular weight of 332.31 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 134589774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).