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

C11H19N3O2S — CID 19370933

IUPACmethyl 3-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C11H19N3O2S/c1-7(8(15)16-5)6-17-10-12-9(13-14-10)11(2,3)4/h7H,6H2,1-5H3,(H,12,13,14)
InChIKeyUTMJBENYORUNBX-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.00
Rot. Bonds4

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

methyl 3-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate (PubChem CID 19370933) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is methyl 3-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate
PubChem CID19370933
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Namemethyl 3-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C11H19N3O2S/c1-7(8(15)16-5)6-17-10-12-9(13-14-10)11(2,3)4/h7H,6H2,1-5H3,(H,12,13,14)
InChIKeyUTMJBENYORUNBX-UHFFFAOYSA-N
XLogP2.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate
CID 15017028
ethyl 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 67934504
2-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanehydrazide
CID 63591170
N-(tert-butylcarbamoyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17444491
N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-chloropropanamide
CID 67829990
methyl 2-methyl-3-(4-methyl-6-propan-2-ylpyrimidin-2-yl)sulfanylpropanoate
CID 113491446
N-benzyl-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42487465
6-amino-5-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 24649365
N-(1-adamantyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17458889
methyl 2-methyl-3-(1,2,4-thiadiazol-5-ylsulfanyl)propanoate
CID 66116244
methyl 2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 63033814
methyl 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 79713622

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate (CID 19370933) is methyl 3-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate is COC(=O)C(C)CSc1n[nH]c(C(C)(C)C)n1.
What is the InChIKey of methyl 3-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate?
The InChIKey is UTMJBENYORUNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-7(8(15)16-5)6-17-10-12-9(13-14-10)11(2,3)4/h7H,6H2,1-5H3,(H,12,13,14).
What are the key properties of methyl 3-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate?
methyl 3-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate has a molecular weight of 257.36 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 19370933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).