1-(3,4-difluorophenyl)-N-(5-methoxy-2,3-dimethylphenyl)-1,2,4-triazol-3-amine

C17H16F2N4O — CID 134589905

IUPAC1-(3,4-difluorophenyl)-N-(5-methoxy-2,3-dimethylphenyl)-1,2,4-triazol-3-amine
SMILESCOc1cc(C)c(C)c(Nc2ncn(-c3ccc(F)c(F)c3)n2)c1
InChIInChI=1S/C17H16F2N4O/c1-10-6-13(24-3)8-16(11(10)2)21-17-20-9-23(22-17)12-4-5-14(18)15(19)7-12/h4-9H,1-3H3,(H,21,22)
InChIKeyQJTUOGSHEWDFTL-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.91
Rot. Bonds4

About 1-(3,4-difluorophenyl)-N-(5-methoxy-2,3-dimethylphenyl)-1,2,4-triazol-3-amine

1-(3,4-difluorophenyl)-N-(5-methoxy-2,3-dimethylphenyl)-1,2,4-triazol-3-amine (PubChem CID 134589905) has the molecular formula C17H16F2N4O and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-(5-methoxy-2,3-dimethylphenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-(5-methoxy-2,3-dimethylphenyl)-1,2,4-triazol-3-amine
PubChem CID134589905
Molecular FormulaC17H16F2N4O
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name1-(3,4-difluorophenyl)-N-(5-methoxy-2,3-dimethylphenyl)-1,2,4-triazol-3-amine
SMILESCOc1cc(C)c(C)c(Nc2ncn(-c3ccc(F)c(F)c3)n2)c1
InChIInChI=1S/C17H16F2N4O/c1-10-6-13(24-3)8-16(11(10)2)21-17-20-9-23(22-17)12-4-5-14(18)15(19)7-12/h4-9H,1-3H3,(H,21,22)
InChIKeyQJTUOGSHEWDFTL-UHFFFAOYSA-N
XLogP3.91
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-difluorophenyl)-N-(3-fluoro-5-methoxyphenyl)-1,2,4-triazol-3-amine
CID 134589554
1-(3,4-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
CID 134589250
N-(2-fluoro-5-propan-2-yloxyphenyl)-1-phenyl-1,2,4-triazol-3-amine
CID 134589402
1-(3,4-difluorophenyl)-N-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine
CID 134589742
1-(3,4-difluorophenyl)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-amine
CID 139297585
N-(5-ethoxy-2-methylphenyl)-1-phenyl-1,2,4-triazol-3-amine
CID 134589763
1-(3,4-difluorophenyl)-N-[3-methyl-5-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 159223792
1-N-[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-[1-(oxetan-3-yl)piperidin-4-yl]benzene-1,3-diamine;molecular hydrogen
CID 161034014
N-(3,5-dimethoxyphenyl)-1-pyridin-3-yl-1,2,4-triazol-3-amine
CID 134589915
1-(3,4-difluorophenyl)-N-(2-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 91885801
5-methoxy-N,2,3-trimethylaniline
CID 123380294
1-(3,5-difluorophenyl)-N-(3,4-dimethylphenyl)-1,2,4-triazol-3-amine
CID 142371450

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-(5-methoxy-2,3-dimethylphenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-(5-methoxy-2,3-dimethylphenyl)-1,2,4-triazol-3-amine (CID 134589905) is 1-(3,4-difluorophenyl)-N-(5-methoxy-2,3-dimethylphenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-(5-methoxy-2,3-dimethylphenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-(5-methoxy-2,3-dimethylphenyl)-1,2,4-triazol-3-amine is COc1cc(C)c(C)c(Nc2ncn(-c3ccc(F)c(F)c3)n2)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-(5-methoxy-2,3-dimethylphenyl)-1,2,4-triazol-3-amine?
The InChIKey is QJTUOGSHEWDFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O/c1-10-6-13(24-3)8-16(11(10)2)21-17-20-9-23(22-17)12-4-5-14(18)15(19)7-12/h4-9H,1-3H3,(H,21,22).
What are the key properties of 1-(3,4-difluorophenyl)-N-(5-methoxy-2,3-dimethylphenyl)-1,2,4-triazol-3-amine?
1-(3,4-difluorophenyl)-N-(5-methoxy-2,3-dimethylphenyl)-1,2,4-triazol-3-amine has a molecular weight of 330.34 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-(5-methoxy-2,3-dimethylphenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 134589905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).