4-[5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole

C16H18N4O2S — CID 131919648

IUPAC4-[5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
SMILESCOc1ccc(Cc2nc(-c3csc(C)n3)n(C)n2)cc1OC
InChIInChI=1S/C16H18N4O2S/c1-10-17-12(9-23-10)16-18-15(19-20(16)2)8-11-5-6-13(21-3)14(7-11)22-4/h5-7,9H,8H2,1-4H3
InChIKeyICQHDMGUEJRUQI-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.86
Rot. Bonds5

About 4-[5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole

4-[5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole (PubChem CID 131919648) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-[5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
PubChem CID131919648
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name4-[5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
SMILESCOc1ccc(Cc2nc(-c3csc(C)n3)n(C)n2)cc1OC
InChIInChI=1S/C16H18N4O2S/c1-10-17-12(9-23-10)16-18-15(19-20(16)2)8-11-5-6-13(21-3)14(7-11)22-4/h5-7,9H,8H2,1-4H3
InChIKeyICQHDMGUEJRUQI-UHFFFAOYSA-N
XLogP2.86
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole (CID 131919648) is 4-[5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole is COc1ccc(Cc2nc(-c3csc(C)n3)n(C)n2)cc1OC.
What is the InChIKey of 4-[5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole?
The InChIKey is ICQHDMGUEJRUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-10-17-12(9-23-10)16-18-15(19-20(16)2)8-11-5-6-13(21-3)14(7-11)22-4/h5-7,9H,8H2,1-4H3.
What are the key properties of 4-[5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole?
4-[5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole has a molecular weight of 330.41 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 131919648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).