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

C19H19N5O3S2 — CID 18268005

IUPAC3-(3,4-dimethoxyphenyl)-5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nnc(SCc3nc(-c4cccs4)oc3C)n2N)cc1OC
InChIInChI=1S/C19H19N5O3S2/c1-11-13(21-18(27-11)16-5-4-8-28-16)10-29-19-23-22-17(24(19)20)12-6-7-14(25-2)15(9-12)26-3/h4-9H,10,20H2,1-3H3
InChIKeyZRDJDXJIKVTELR-UHFFFAOYSA-N
MW429.53 g/mol
LogP3.99
Rot. Bonds7

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

3-(3,4-dimethoxyphenyl)-5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 18268005) has the molecular formula C19H19N5O3S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID18268005
Molecular FormulaC19H19N5O3S2
Molecular Weight429.53 g/mol
Exact Mass429.09
IUPAC Name3-(3,4-dimethoxyphenyl)-5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nnc(SCc3nc(-c4cccs4)oc3C)n2N)cc1OC
InChIInChI=1S/C19H19N5O3S2/c1-11-13(21-18(27-11)16-5-4-8-28-16)10-29-19-23-22-17(24(19)20)12-6-7-14(25-2)15(9-12)26-3/h4-9H,10,20H2,1-3H3
InChIKeyZRDJDXJIKVTELR-UHFFFAOYSA-N
XLogP3.99
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 18268005) is 3-(3,4-dimethoxyphenyl)-5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine is COc1ccc(-c2nnc(SCc3nc(-c4cccs4)oc3C)n2N)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is ZRDJDXJIKVTELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S2/c1-11-13(21-18(27-11)16-5-4-8-28-16)10-29-19-23-22-17(24(19)20)12-6-7-14(25-2)15(9-12)26-3/h4-9H,10,20H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(3,4-dimethoxyphenyl)-5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 429.53 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 18268005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).