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

C22H25N5O2S2 — CID 39534840

IUPAC3-[[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
SMILESCc1ccc(C(C)C)c(OCc2nnc(SCc3csc(-c4ccc(C)o4)n3)n2N)c1
InChIInChI=1S/C22H25N5O2S2/c1-13(2)17-7-5-14(3)9-19(17)28-10-20-25-26-22(27(20)23)31-12-16-11-30-21(24-16)18-8-6-15(4)29-18/h5-9,11,13H,10,12,23H2,1-4H3
InChIKeyKQZDTLUHIULBQO-UHFFFAOYSA-N
MW455.61 g/mol
LogP5.32
Rot. Bonds8

About 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

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 (PubChem CID 39534840) has the molecular formula C22H25N5O2S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID39534840
Molecular FormulaC22H25N5O2S2
Molecular Weight455.61 g/mol
Exact Mass455.14
IUPAC Name3-[[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
SMILESCc1ccc(C(C)C)c(OCc2nnc(SCc3csc(-c4ccc(C)o4)n3)n2N)c1
InChIInChI=1S/C22H25N5O2S2/c1-13(2)17-7-5-14(3)9-19(17)28-10-20-25-26-22(27(20)23)31-12-16-11-30-21(24-16)18-8-6-15(4)29-18/h5-9,11,13H,10,12,23H2,1-4H3
InChIKeyKQZDTLUHIULBQO-UHFFFAOYSA-N
XLogP5.32
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 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-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 9061986
3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 38977278
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
2-(5-methylfuran-2-yl)-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazole
CID 39530014
4-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(5-methylfuran-2-yl)-1,3-thiazole
CID 39522277
3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine
CID 55846814
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
4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 17304171
3-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 35619222
4-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 17382821
(2R)-2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 31012756

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(C)C)c(OCc2nnc(SCc3csc(-c4ccc(C)o4)n3)n2N)c1.
What is the InChIKey of 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?
The InChIKey is KQZDTLUHIULBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S2/c1-13(2)17-7-5-14(3)9-19(17)28-10-20-25-26-22(27(20)23)31-12-16-11-30-21(24-16)18-8-6-15(4)29-18/h5-9,11,13H,10,12,23H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 455.61 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 39534840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).