tert-butyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate

C11H18N4O2S — CID 38668573

IUPACtert-butyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nnc(N)n1C1CC1
InChIInChI=1S/C11H18N4O2S/c1-11(2,3)17-8(16)6-18-10-14-13-9(12)15(10)7-4-5-7/h7H,4-6H2,1-3H3,(H2,12,13)
InChIKeyDWCREMVQRDRXRP-UHFFFAOYSA-N
MW270.36 g/mol
LogP1.63
Rot. Bonds4

About tert-butyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate

tert-butyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 38668573) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is tert-butyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID38668573
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Nametert-butyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nnc(N)n1C1CC1
InChIInChI=1S/C11H18N4O2S/c1-11(2,3)17-8(16)6-18-10-14-13-9(12)15(10)7-4-5-7/h7H,4-6H2,1-3H3,(H2,12,13)
InChIKeyDWCREMVQRDRXRP-UHFFFAOYSA-N
XLogP1.63
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 38668573) is tert-butyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CC(C)(C)OC(=O)CSc1nnc(N)n1C1CC1.
What is the InChIKey of tert-butyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is DWCREMVQRDRXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-11(2,3)17-8(16)6-18-10-14-13-9(12)15(10)7-4-5-7/h7H,4-6H2,1-3H3,(H2,12,13).
What are the key properties of tert-butyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
tert-butyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 270.36 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 38668573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).