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

C21H25FN4O2S — CID 9061986

IUPAC3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(CSc2nnc(COc3cc(C)ccc3C(C)C)n2N)cc1F
InChIInChI=1S/C21H25FN4O2S/c1-13(2)16-7-5-14(3)9-19(16)28-11-20-24-25-21(26(20)23)29-12-15-6-8-18(27-4)17(22)10-15/h5-10,13H,11-12,23H2,1-4H3
InChIKeyXWBHMUCBPDGRCH-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.44
Rot. Bonds8

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

3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine (PubChem CID 9061986) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
PubChem CID9061986
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(CSc2nnc(COc3cc(C)ccc3C(C)C)n2N)cc1F
InChIInChI=1S/C21H25FN4O2S/c1-13(2)16-7-5-14(3)9-19(16)28-11-20-24-25-21(26(20)23)29-12-15-6-8-18(27-4)17(22)10-15/h5-10,13H,11-12,23H2,1-4H3
InChIKeyXWBHMUCBPDGRCH-UHFFFAOYSA-N
XLogP4.44
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24585002
3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 38977278
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 7646812
4-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 60595315
3-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 39534840
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 3454043
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 2633551
4-methyl-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 5253938
3-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 33343726
3-[(4-methylphenyl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 8783161
2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27546136
3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine
CID 55846814

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine (CID 9061986) is 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine is COc1ccc(CSc2nnc(COc3cc(C)ccc3C(C)C)n2N)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
The InChIKey is XWBHMUCBPDGRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-13(2)16-7-5-14(3)9-19(16)28-11-20-24-25-21(26(20)23)29-12-15-6-8-18(27-4)17(22)10-15/h5-10,13H,11-12,23H2,1-4H3.
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine has a molecular weight of 416.52 g/mol, XLogP of 4.44, 8 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-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 9061986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).