3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine

C17H17FN4O2S — CID 2633551

IUPAC3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(CSc2nnc(-c3ccccc3OC)n2N)cc1F
InChIInChI=1S/C17H17FN4O2S/c1-23-14-6-4-3-5-12(14)16-20-21-17(22(16)19)25-10-11-7-8-15(24-2)13(18)9-11/h3-9H,10,19H2,1-2H3
InChIKeyDEGIAJXIQGJRCP-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.11
Rot. Bonds6

About 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine

3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine (PubChem CID 2633551) has the molecular formula C17H17FN4O2S and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
PubChem CID2633551
Molecular FormulaC17H17FN4O2S
Molecular Weight360.41 g/mol
Exact Mass360.11
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(CSc2nnc(-c3ccccc3OC)n2N)cc1F
InChIInChI=1S/C17H17FN4O2S/c1-23-14-6-4-3-5-12(14)16-20-21-17(22(16)19)25-10-11-7-8-15(24-2)13(18)9-11/h3-9H,10,19H2,1-2H3
InChIKeyDEGIAJXIQGJRCP-UHFFFAOYSA-N
XLogP3.11
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine with MolForge

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Related Compounds

methyl 4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2705842
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841206
3-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 4850778
3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
CID 7989777
3-(2-methoxyethylsulfanyl)-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 27909736
3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine
CID 936287
3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 31456517
3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 60558351
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2665927
3-(2-methoxyphenyl)-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 27713898
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
CID 118704743
3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 16624113

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine (CID 2633551) is 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine is COc1ccc(CSc2nnc(-c3ccccc3OC)n2N)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine?
The InChIKey is DEGIAJXIQGJRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S/c1-23-14-6-4-3-5-12(14)16-20-21-17(22(16)19)25-10-11-7-8-15(24-2)13(18)9-11/h3-9H,10,19H2,1-2H3.
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine?
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine has a molecular weight of 360.41 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 2633551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).