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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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).