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

C17H16F2N4O3 — CID 134589250

IUPAC1-(3,4-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
SMILESCOc1cc(Nc2ncn(-c3ccc(F)c(F)c3)n2)cc(OC)c1OC
InChIInChI=1S/C17H16F2N4O3/c1-24-14-6-10(7-15(25-2)16(14)26-3)21-17-20-9-23(22-17)11-4-5-12(18)13(19)8-11/h4-9H,1-3H3,(H,21,22)
InChIKeyGMAWESKVVSSDKV-UHFFFAOYSA-N
MW362.34 g/mol
LogP3.31
Rot. Bonds6

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

1-(3,4-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine (PubChem CID 134589250) has the molecular formula C17H16F2N4O3 and a molecular weight of 362.34 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
PubChem CID134589250
Molecular FormulaC17H16F2N4O3
Molecular Weight362.34 g/mol
Exact Mass362.12
IUPAC Name1-(3,4-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
SMILESCOc1cc(Nc2ncn(-c3ccc(F)c(F)c3)n2)cc(OC)c1OC
InChIInChI=1S/C17H16F2N4O3/c1-24-14-6-10(7-15(25-2)16(14)26-3)21-17-20-9-23(22-17)11-4-5-12(18)13(19)8-11/h4-9H,1-3H3,(H,21,22)
InChIKeyGMAWESKVVSSDKV-UHFFFAOYSA-N
XLogP3.31
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-difluorophenyl)-N-(3-fluoro-5-methoxyphenyl)-1,2,4-triazol-3-amine
CID 134589554
6-N-(3,4-difluorophenyl)-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine
CID 112867113
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
1-(3,4-difluorophenyl)-N-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine
CID 134589742
N,1-bis(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 155814846
N-(3,5-dimethoxyphenyl)-1-pyridin-3-yl-1,2,4-triazol-3-amine
CID 134589915
5-methyl-7-(1-methylpyrrol-2-yl)-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 11200247
2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]benzoic acid
CID 134589387
N-(4-chlorophenyl)-1-(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 155807144
1-(3-ethoxyphenyl)-N-(3-methoxyphenyl)-1,2,4-triazol-3-amine
CID 134605893
5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;trihydrochloride
CID 67203539

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine (CID 134589250) is 1-(3,4-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine is COc1cc(Nc2ncn(-c3ccc(F)c(F)c3)n2)cc(OC)c1OC.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine?
The InChIKey is GMAWESKVVSSDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O3/c1-24-14-6-10(7-15(25-2)16(14)26-3)21-17-20-9-23(22-17)11-4-5-12(18)13(19)8-11/h4-9H,1-3H3,(H,21,22).
What are the key properties of 1-(3,4-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine?
1-(3,4-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine has a molecular weight of 362.34 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 134589250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).