methyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C16H21N3O3S — CID 17266441

IUPACmethyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)n1C
InChIInChI=1S/C16H21N3O3S/c1-11(2)12-5-7-13(8-6-12)22-9-14-17-18-16(19(14)3)23-10-15(20)21-4/h5-8,11H,9-10H2,1-4H3
InChIKeyIFTKYNDNJASFDC-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.78
Rot. Bonds7

About methyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 17266441) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is methyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID17266441
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Namemethyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)n1C
InChIInChI=1S/C16H21N3O3S/c1-11(2)12-5-7-13(8-6-12)22-9-14-17-18-16(19(14)3)23-10-15(20)21-4/h5-8,11H,9-10H2,1-4H3
InChIKeyIFTKYNDNJASFDC-UHFFFAOYSA-N
XLogP2.78
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 17266441) is methyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)n1C.
What is the InChIKey of methyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is IFTKYNDNJASFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-11(2)12-5-7-13(8-6-12)22-9-14-17-18-16(19(14)3)23-10-15(20)21-4/h5-8,11H,9-10H2,1-4H3.
What are the key properties of methyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 335.43 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 17266441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).