3-(3,4-dimethoxyphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine

C16H19N5O3S — CID 2394683

IUPAC3-(3,4-dimethoxyphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nnc(SCc3c(C)noc3C)n2N)cc1OC
InChIInChI=1S/C16H19N5O3S/c1-9-12(10(2)24-20-9)8-25-16-19-18-15(21(16)17)11-5-6-13(22-3)14(7-11)23-4/h5-7H,8,17H2,1-4H3
InChIKeyRMUQDHBAIRANOR-UHFFFAOYSA-N
MW361.43 g/mol
LogP2.57
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine

3-(3,4-dimethoxyphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 2394683) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID2394683
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name3-(3,4-dimethoxyphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nnc(SCc3c(C)noc3C)n2N)cc1OC
InChIInChI=1S/C16H19N5O3S/c1-9-12(10(2)24-20-9)8-25-16-19-18-15(21(16)17)11-5-6-13(22-3)14(7-11)23-4/h5-7H,8,17H2,1-4H3
InChIKeyRMUQDHBAIRANOR-UHFFFAOYSA-N
XLogP2.57
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(3,4-dimethoxyphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine with MolForge

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Related Compounds

2-[5-(3,4-Dimethoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 653927
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2078706
4-[[4-Cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 2405580
3,5-dimethyl-4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 2459923
3-(3,4-Dimethoxyphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylmethyl]-1,2,4-oxadiazole
CID 45892053
8-methoxy-3-[3-(5-methyl-1,2-oxazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one
CID 139229512
3-[[5-(4-Fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 8841483
5-(4-Fluorophenyl)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-1,2-oxazole
CID 8881265
3-[[4-(2-Fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
CID 16306059
3-(4-Fluorophenyl)-5-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 16580365
3-[(2-Fluorophenyl)methyl]-5-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 17556548
4-[[4-(2-Fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 24327927

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 2394683) is 3-(3,4-dimethoxyphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine is COc1ccc(-c2nnc(SCc3c(C)noc3C)n2N)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is RMUQDHBAIRANOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-9-12(10(2)24-20-9)8-25-16-19-18-15(21(16)17)11-5-6-13(22-3)14(7-11)23-4/h5-7H,8,17H2,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(3,4-dimethoxyphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 361.43 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 2394683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).