3-[(3,4-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine

C17H16F2N4O2S — CID 16757450

IUPAC3-[(3,4-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(Nc2nc(SCc3ccc(F)c(F)c3)n[nH]2)cc1OC
InChIInChI=1S/C17H16F2N4O2S/c1-24-14-6-4-11(8-15(14)25-2)20-16-21-17(23-22-16)26-9-10-3-5-12(18)13(19)7-10/h3-8H,9H2,1-2H3,(H2,20,21,22,23)
InChIKeyZEHXHMKMTHWBQY-UHFFFAOYSA-N
MW378.40 g/mol
LogP4.14
Rot. Bonds7

About 3-[(3,4-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine

3-[(3,4-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine (PubChem CID 16757450) has the molecular formula C17H16F2N4O2S and a molecular weight of 378.40 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine
PubChem CID16757450
Molecular FormulaC17H16F2N4O2S
Molecular Weight378.40 g/mol
Exact Mass378.10
IUPAC Name3-[(3,4-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(Nc2nc(SCc3ccc(F)c(F)c3)n[nH]2)cc1OC
InChIInChI=1S/C17H16F2N4O2S/c1-24-14-6-4-11(8-15(14)25-2)20-16-21-17(23-22-16)26-9-10-3-5-12(18)13(19)7-10/h3-8H,9H2,1-2H3,(H2,20,21,22,23)
InChIKeyZEHXHMKMTHWBQY-UHFFFAOYSA-N
XLogP4.14
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(3,4-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine (CID 16757450) is 3-[(3,4-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(3,4-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine is COc1ccc(Nc2nc(SCc3ccc(F)c(F)c3)n[nH]2)cc1OC.
What is the InChIKey of 3-[(3,4-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is ZEHXHMKMTHWBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O2S/c1-24-14-6-4-11(8-15(14)25-2)20-16-21-17(23-22-16)26-9-10-3-5-12(18)13(19)7-10/h3-8H,9H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 3-[(3,4-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine?
3-[(3,4-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 378.40 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16757450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).