tert-butyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

C16H20ClN3O3S — CID 7878906

IUPACtert-butyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1cc(OCc2nc(SCC(=O)OC(C)(C)C)n[nH]2)ccc1Cl
InChIInChI=1S/C16H20ClN3O3S/c1-10-7-11(5-6-12(10)17)22-8-13-18-15(20-19-13)24-9-14(21)23-16(2,3)4/h5-7H,8-9H2,1-4H3,(H,18,19,20)
InChIKeyLEZXJEBTJWVSSE-UHFFFAOYSA-N
MW369.87 g/mol
LogP3.78
Rot. Bonds6

About tert-butyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

tert-butyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7878906) has the molecular formula C16H20ClN3O3S and a molecular weight of 369.87 g/mol. Its IUPAC name is tert-butyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID7878906
Molecular FormulaC16H20ClN3O3S
Molecular Weight369.87 g/mol
Exact Mass369.09
IUPAC Nametert-butyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1cc(OCc2nc(SCC(=O)OC(C)(C)C)n[nH]2)ccc1Cl
InChIInChI=1S/C16H20ClN3O3S/c1-10-7-11(5-6-12(10)17)22-8-13-18-15(20-19-13)24-9-14(21)23-16(2,3)4/h5-7H,8-9H2,1-4H3,(H,18,19,20)
InChIKeyLEZXJEBTJWVSSE-UHFFFAOYSA-N
XLogP3.78
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2648949
N-benzyl-N-tert-butyl-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2404453
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2648946
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2082365
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-phenylacetamide
CID 2115460
5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7878885
N-[1-(1-adamantyl)ethyl]-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3979500
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylimidazo[1,2-a]pyridine
CID 7878877
ethyl (2S)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
CID 7878939
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3548788
3-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7878890
5-[(4-chloro-3-methylphenoxy)methyl]-3-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1H-1,2,4-triazole
CID 7878935

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7878906) is tert-butyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is Cc1cc(OCc2nc(SCC(=O)OC(C)(C)C)n[nH]2)ccc1Cl.
What is the InChIKey of tert-butyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is LEZXJEBTJWVSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3S/c1-10-7-11(5-6-12(10)17)22-8-13-18-15(20-19-13)24-9-14(21)23-16(2,3)4/h5-7H,8-9H2,1-4H3,(H,18,19,20).
What are the key properties of tert-butyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
tert-butyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 369.87 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 7878906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).